(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one

C27H24F2N6O2S — CID 167061376

IUPAC(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCNc1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C27H24F2N6O2S/c1-14-25(15(2)37-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-23(30-3)38-27)22-5-4-6-24(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyKCZPGFRMNMGXPI-QFIPXVFZSA-N
MW534.59 g/mol
LogP6.33
Rot. Bonds5

About (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one

(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one (PubChem CID 167061376) has the molecular formula C27H24F2N6O2S and a molecular weight of 534.59 g/mol. Its IUPAC name is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
PubChem CID167061376
Molecular FormulaC27H24F2N6O2S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCNc1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C27H24F2N6O2S/c1-14-25(15(2)37-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-23(30-3)38-27)22-5-4-6-24(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyKCZPGFRMNMGXPI-QFIPXVFZSA-N
XLogP6.33
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one with MolForge

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 124037266
2-(benzo[d]isoxazol-3-yl)-N-((6-(4-fluorophenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)methyl)acetamide
CID 71795857
(6S)-6-[1-(1-acetylpiperidin-4-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 176419357
(6S)-6-[1-(1-acetylazetidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 176419359
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 177374587
(3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
CID 177380228
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380233
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380234
(4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one
CID 171414142
4-[1-Ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 22380145
1-[5-[2-[[6-(3,5-Dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57886618
5-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-fluoro-7-[imidazol-1-yl(dipyridin-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 117600963

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one (CID 167061376) is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one is CNc1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1.
What is the InChIKey of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The InChIKey is KCZPGFRMNMGXPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F2N6O2S/c1-14-25(15(2)37-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-23(30-3)38-27)22-5-4-6-24(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3/t22-/m0/s1.
What are the key properties of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one has a molecular weight of 534.59 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 167061376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).