1V2

(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

Created:2013-06-14
Last modified:  2013-07-24

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count59
Aromatic Bond Count17
2D diagram of 1V2

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Chemical Component Summary

Name(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
Systematic Name (OpenEye OEToolkits)(2R,4S)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
FormulaC23 H25 Cl2 N3 O2 S
Molecular Weight478.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl
SMILESCACTVS3.370OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
Canonical SMILESCACTVS3.370 OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
InChIInChI1.03 InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
InChIKeyInChI1.03 SQJKFWCRPARYPY-MOPGFXCFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2409865
PubChem 71627420
ChEMBL CHEMBL2409865