79Y

N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide

Created: 2016-09-20
Last modified:  2017-01-25

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count16
2D diagram of 79Y
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-[4-[(2~{S})-4-methylsulfonylmorpholin-2-yl]-1,3-thiazol-2-yl]phenyl]-1~{H}-imidazole-2-carboxamide
FormulaC18 H19 N5 O4 S2
Molecular Weight433.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O
SMILESCACTVS3.385C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
Canonical SMILESCACTVS3.385 C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
Canonical SMILESOpenEye OEToolkits2.0.6 CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
InChIInChI1.03 InChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1
InChIKeyInChI1.03 MPCBXJASUBLGMA-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4086393
PubChem 124037111
ChEMBL CHEMBL4086393