4DC

(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide

Created:2012-01-23
Last modified:  2012-01-23

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count49
Aromatic Bond Count11
2D diagram of 4DC

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Chemical Component Summary

Name(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
FormulaC18 H22 N2 O3 S2
Molecular Weight378.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1nccs1)C(c2ccc(cc2)S(=O)(=O)C)CC3CCCC3
SMILESCACTVS3.370C[S](=O)(=O)c1ccc(cc1)[CH](CC2CCCC2)C(=O)Nc3sccn3
SMILESOpenEye OEToolkits1.7.6CS(=O)(=O)c1ccc(cc1)C(CC2CCCC2)C(=O)Nc3nccs3
Canonical SMILESCACTVS3.370 C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3
Canonical SMILESOpenEye OEToolkits1.7.6 CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3
InChIInChI1.03 InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1
InChIKeyInChI1.03 NEQSWPCDHDQINX-MRXNPFEDSA-N

Related Resource References

Resource NameReference
PubChem 9886086
ChEMBL CHEMBL1096435
ChEBI CHEBI:95004