P7C

1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

Created: 2010-10-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count0
Bond Count71
Aromatic Bond Count11
2D diagram of P7C
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Chemical Component Summary

Name1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-3-[[4-(2-dimethylaminoethyl)-5-oxo-1,4-diazepan-1-yl]carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
FormulaC25 H33 Cl2 N5 O3 S
Molecular Weight554.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl
SMILESCACTVS3.370CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
Canonical SMILESCACTVS3.370 CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
InChIInChI1.03 InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)
InChIKeyInChI1.03 SIUIQMQVKUUQQF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1929238
PubChem 53384644
ChEMBL CHEMBL1929238