4-[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]-2-methoxybenzamide

C34H28F2N6O4S — CID 167061358

About 4-[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]-2-methoxybenzamide

4-[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]-2-methoxybenzamide (PubChem CID 167061358) has the molecular formula C34H28F2N6O4S and a molecular weight of 654.70 g/mol. Its IUPAC name is 4-[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]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[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]-2-methoxybenzamide
• PubChem CID: 167061358
• Molecular Formula: C34H28F2N6O4S
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.19
• IUPAC Name: 4-[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]-2-methoxybenzamide
• SMILES: COc1cc(-c2csc(-n3c([C@@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)n2)ccc1C(N)=O
• InChI: InChI=1S/C34H28F2N6O4S/c1-17-31(18(2)46-40-17)20-8-12-27-25(13-20)38-33(28-5-4-6-30(43)41(28)21-9-11-23(35)24(36)15-21)42(27)34-39-26(16-47-34)19-7-10-22(32(37)44)29(14-19)45-3/h7-16,28H,4-6H2,1-3H3,(H2,37,44)/t28-/m0/s1
• InChIKey: NUHORGBOASBMTL-NDEPHWFRSA-N
• XLogP: 7.06
• TPSA: 129.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[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]-2-methoxybenzamide?

The IUPAC name of 4-[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]-2-methoxybenzamide (CID 167061358) is 4-[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]-2-methoxybenzamide.

What is the SMILES notation for 4-[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]-2-methoxybenzamide?

The canonical SMILES for 4-[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]-2-methoxybenzamide is COc1cc(-c2csc(-n3c([C@@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)n2)ccc1C(N)=O.

What is the InChIKey of 4-[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]-2-methoxybenzamide?

The InChIKey is NUHORGBOASBMTL-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H28F2N6O4S/c1-17-31(18(2)46-40-17)20-8-12-27-25(13-20)38-33(28-5-4-6-30(43)41(28)21-9-11-23(35)24(36)15-21)42(27)34-39-26(16-47-34)19-7-10-22(32(37)44)29(14-19)45-3/h7-16,28H,4-6H2,1-3H3,(H2,37,44)/t28-/m0/s1.

What are the key properties of 4-[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]-2-methoxybenzamide?

4-[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]-2-methoxybenzamide has a molecular weight of 654.70 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-2-methoxybenzamide is sourced from PubChem (CID 167061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).