R4N

4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide

Created: 2015-03-08
Last modified:  2015-05-13

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count58
Aromatic Bond Count18
2D diagram of R4N
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Chemical Component Summary

Name4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
Systematic Name (OpenEye OEToolkits)4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
FormulaC25 H21 Cl N2 O4 S
Molecular Weight480.963
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)OCC(O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl
Canonical SMILESCACTVS3.385 Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@H]4COc5ccccc5O4)c1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl
InChIInChI1.03 InChI=1S/C25H21ClN2O4S/c26-18-5-3-4-16(10-18)13-28-20-11-17(8-9-23(20)33-15-24(28)29)25(30)27-12-19-14-31-21-6-1-2-7-22(21)32-19/h1-11,19H,12-15H2,(H,27,30)/t19-/m0/s1
InChIKeyInChI1.03 JDJXOOKBURTXCO-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 91754975