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]-N-methylbenzenecarbothioamide

C34H28F2N6O2S2 — CID 167061445

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]-N-methylbenzenecarbothioamide

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]-N-methylbenzenecarbothioamide (PubChem CID 167061445) has the molecular formula C34H28F2N6O2S2 and a molecular weight of 654.77 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]-N-methylbenzenecarbothioamide.

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]-N-methylbenzenecarbothioamide
• PubChem CID: 167061445
• Molecular Formula: C34H28F2N6O2S2
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.17
• 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]-N-methylbenzenecarbothioamide
• SMILES: CNC(=S)c1ccc(-c2csc(-n3c([C@@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)n2)cc1
• InChI: InChI=1S/C34H28F2N6O2S2/c1-18-31(19(2)44-40-18)22-11-14-28-26(15-22)38-32(29-5-4-6-30(43)41(29)23-12-13-24(35)25(36)16-23)42(28)34-39-27(17-46-34)20-7-9-21(10-8-20)33(45)37-3/h7-17,29H,4-6H2,1-3H3,(H,37,45)/t29-/m0/s1
• InChIKey: GJOKKTYQVMASSO-LJAQVGFWSA-N
• XLogP: 7.85
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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]-N-methylbenzenecarbothioamide?

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]-N-methylbenzenecarbothioamide (CID 167061445) 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]-N-methylbenzenecarbothioamide.

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]-N-methylbenzenecarbothioamide?

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]-N-methylbenzenecarbothioamide is CNC(=S)c1ccc(-c2csc(-n3c([C@@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)n2)cc1.

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]-N-methylbenzenecarbothioamide?

The InChIKey is GJOKKTYQVMASSO-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H28F2N6O2S2/c1-18-31(19(2)44-40-18)22-11-14-28-26(15-22)38-32(29-5-4-6-30(43)41(29)23-12-13-24(35)25(36)16-23)42(28)34-39-27(17-46-34)20-7-9-21(10-8-20)33(45)37-3/h7-17,29H,4-6H2,1-3H3,(H,37,45)/t29-/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]-N-methylbenzenecarbothioamide?

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]-N-methylbenzenecarbothioamide has a molecular weight of 654.77 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-methylbenzenecarbothioamide is sourced from PubChem (CID 167061445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).