2-[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-thiazol-4-yl]acetic acid

C28H23F2N5O4S — CID 167061329

About 2-[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-thiazol-4-yl]acetic acid

2-[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-thiazol-4-yl]acetic acid (PubChem CID 167061329) has the molecular formula C28H23F2N5O4S and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[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-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[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-thiazol-4-yl]acetic acid
• PubChem CID: 167061329
• Molecular Formula: C28H23F2N5O4S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-[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-thiazol-4-yl]acetic acid
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(CC(=O)O)cs1
• InChI: InChI=1S/C28H23F2N5O4S/c1-14-26(15(2)39-33-14)16-6-9-22-21(10-16)32-27(35(22)28-31-17(13-40-28)11-25(37)38)23-4-3-5-24(36)34(23)18-7-8-19(29)20(30)12-18/h6-10,12-13,23H,3-5,11H2,1-2H3,(H,37,38)/t23-/m0/s1
• InChIKey: FMDPWKHIMSLXOT-QHCPKHFHSA-N
• XLogP: 5.92
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[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-thiazol-4-yl]acetic acid (CID 167061329) is 2-[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-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[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-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[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-thiazol-4-yl]acetic acid is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(CC(=O)O)cs1.

What is the InChIKey of 2-[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-thiazol-4-yl]acetic acid?

The InChIKey is FMDPWKHIMSLXOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23F2N5O4S/c1-14-26(15(2)39-33-14)16-6-9-22-21(10-16)32-27(35(22)28-31-17(13-40-28)11-25(37)38)23-4-3-5-24(36)34(23)18-7-8-19(29)20(30)12-18/h6-10,12-13,23H,3-5,11H2,1-2H3,(H,37,38)/t23-/m0/s1.

What are the key properties of 2-[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-thiazol-4-yl]acetic acid?

2-[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-thiazol-4-yl]acetic acid has a molecular weight of 563.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-thiazol-4-yl]acetic acid is sourced from PubChem (CID 167061329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).