67Q
5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
| Created: | 2016-02-15 |
| Last modified: | 2016-09-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 0 |
| Bond Count | 51 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 5-[[[3,4-bis(fluoranyl)phenyl]sulfonylamino]methyl]-6-methyl-~{N}-[(2-methyl-4~{H}-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide |
| Formula | C18 H19 F2 N5 O3 S2 |
| Molecular Weight | 455.502 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O |
| SMILES | CACTVS | 3.385 | CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2 |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F |
| Canonical SMILES | CACTVS | 3.385 | CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F |
| InChI | InChI | 1.03 | InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26) |
| InChIKey | InChI | 1.03 | HFAAVRVHIWBOKK-UHFFFAOYSA-N |
