MWW

4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine

Created: 2019-10-28
Last modified:  2020-11-18

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count0
Bond Count80
Aromatic Bond Count22
2D diagram of MWW
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Chemical Component Summary

Name4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
Systematic Name (OpenEye OEToolkits)4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
FormulaC30 H38 N6 O S
Molecular Weight530.727
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CCc2csc(n2)c3ccc(cc3OCCC4CCNCC4)n5cc(nn5)CCCCN
Canonical SMILESCACTVS3.385 NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CCc2csc(n2)c3ccc(cc3OCCC4CCNCC4)n5cc(nn5)CCCCN
InChIInChI1.03 InChI=1S/C30H38N6OS/c31-16-5-4-8-25-21-36(35-34-25)27-11-12-28(29(20-27)37-19-15-24-13-17-32-18-14-24)30-33-26(22-38-30)10-9-23-6-2-1-3-7-23/h1-3,6-7,11-12,20-22,24,32H,4-5,8-10,13-19,31H2
InChIKeyInChI1.03 YMQYETVMOWEEHG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138691098