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

C26H22F2N6O2S — CID 167061510

IUPAC(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ncc(N)s1
InChIInChI=1S/C26H22F2N6O2S/c1-13-24(14(2)36-32-13)15-6-9-20-19(10-15)31-25(34(20)26-30-12-22(29)37-26)21-4-3-5-23(35)33(21)16-7-8-17(27)18(28)11-16/h6-12,21H,3-5,29H2,1-2H3/t21-/m0/s1
InChIKeyCJHICAOXKJMVRI-NRFANRHFSA-N
MW520.57 g/mol
LogP5.87
Rot. Bonds4

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

(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (PubChem CID 167061510) has the molecular formula C26H22F2N6O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
PubChem CID167061510
Molecular FormulaC26H22F2N6O2S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC Name(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ncc(N)s1
InChIInChI=1S/C26H22F2N6O2S/c1-13-24(14(2)36-32-13)15-6-9-20-19(10-15)31-25(34(20)26-30-12-22(29)37-26)21-4-3-5-23(35)33(21)16-7-8-17(27)18(28)11-16/h6-12,21H,3-5,29H2,1-2H3/t21-/m0/s1
InChIKeyCJHICAOXKJMVRI-NRFANRHFSA-N
XLogP5.87
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The IUPAC name of (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (CID 167061510) is (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.
What is the SMILES notation for (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The canonical SMILES for (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ncc(N)s1.
What is the InChIKey of (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The InChIKey is CJHICAOXKJMVRI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F2N6O2S/c1-13-24(14(2)36-32-13)15-6-9-20-19(10-15)31-25(34(20)26-30-12-22(29)37-26)21-4-3-5-23(35)33(21)16-7-8-17(27)18(28)11-16/h6-12,21H,3-5,29H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one has a molecular weight of 520.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is sourced from PubChem (CID 167061510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).