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-5-yl]-N-methylacetamide

C29H26F2N6O3S — CID 167061392

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-5-yl]-N-methylacetamide

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-5-yl]-N-methylacetamide (PubChem CID 167061392) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 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-5-yl]-N-methylacetamide.

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-5-yl]-N-methylacetamide
• PubChem CID: 167061392
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• 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-5-yl]-N-methylacetamide
• SMILES: CNC(=O)Cc1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
• InChI: InChI=1S/C29H26F2N6O3S/c1-15-27(16(2)40-35-15)17-7-10-23-22(11-17)34-28(37(23)29-33-14-19(41-29)13-25(38)32-3)24-5-4-6-26(39)36(24)18-8-9-20(30)21(31)12-18/h7-12,14,24H,4-6,13H2,1-3H3,(H,32,38)/t24-/m0/s1
• InChIKey: QFJJRGYGJGAEJE-DEOSSOPVSA-N
• XLogP: 5.58
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.58
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-5-yl]-N-methylacetamide?

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-5-yl]-N-methylacetamide (CID 167061392) 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-5-yl]-N-methylacetamide.

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-5-yl]-N-methylacetamide?

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-5-yl]-N-methylacetamide is CNC(=O)Cc1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1.

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-5-yl]-N-methylacetamide?

The InChIKey is QFJJRGYGJGAEJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-15-27(16(2)40-35-15)17-7-10-23-22(11-17)34-28(37(23)29-33-14-19(41-29)13-25(38)32-3)24-5-4-6-26(39)36(24)18-8-9-20(30)21(31)12-18/h7-12,14,24H,4-6,13H2,1-3H3,(H,32,38)/t24-/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-5-yl]-N-methylacetamide?

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-5-yl]-N-methylacetamide has a molecular weight of 576.63 g/mol, XLogP of 5.58, 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-5-yl]-N-methylacetamide is sourced from PubChem (CID 167061392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).