2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid

C27H21F2N5O4S — CID 167061339

About 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid

2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 167061339) has the molecular formula C27H21F2N5O4S and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 167061339
• Molecular Formula: C27H21F2N5O4S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ncc(C(=O)O)s1
• InChI: InChI=1S/C27H21F2N5O4S/c1-13-24(14(2)38-32-13)15-6-9-20-19(10-15)31-25(34(20)27-30-12-22(39-27)26(36)37)21-4-3-5-23(35)33(21)16-7-8-17(28)18(29)11-16/h6-12,21H,3-5H2,1-2H3,(H,36,37)/t21-/m0/s1
• InChIKey: XVAKOFKJEQHIQN-NRFANRHFSA-N
• XLogP: 5.99
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid (CID 167061339) is 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ncc(C(=O)O)s1.

What is the InChIKey of 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is XVAKOFKJEQHIQN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H21F2N5O4S/c1-13-24(14(2)38-32-13)15-6-9-20-19(10-15)31-25(34(20)27-30-12-22(39-27)26(36)37)21-4-3-5-23(35)33(21)16-7-8-17(28)18(29)11-16/h6-12,21H,3-5H2,1-2H3,(H,36,37)/t21-/m0/s1.

What are the key properties of 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?

2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 549.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167061339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).