N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C34H40FN5O2S — CID 126515355

About N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515355) has the molecular formula C34H40FN5O2S and a molecular weight of 601.79 g/mol. Its IUPAC name is N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 126515355
• Molecular Formula: C34H40FN5O2S
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.29
• IUPAC Name: N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCC[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)N1CC2CC1CN2c1cccc(F)c1
• InChI: InChI=1S/C34H40FN5O2S/c1-4-9-29(34(42)39-21-26-18-27(39)20-38(26)25-11-7-10-23(35)17-25)37-33(41)22-13-14-31-30(16-22)36-32(19-28-12-8-15-43-28)40(31)24(5-2)6-3/h7-8,10-17,24,26-27,29H,4-6,9,18-21H2,1-3H3,(H,37,41)/t26?,27?,29-/m0/s1
• InChIKey: CHIBIWQQXYCEAX-DMVZSUBZSA-N
• XLogP: 6.58
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515355) is N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)N1CC2CC1CN2c1cccc(F)c1.

What is the InChIKey of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is CHIBIWQQXYCEAX-DMVZSUBZSA-N. The full InChI is InChI=1S/C34H40FN5O2S/c1-4-9-29(34(42)39-21-26-18-27(39)20-38(26)25-11-7-10-23(35)17-25)37-33(41)22-13-14-31-30(16-22)36-32(19-28-12-8-15-43-28)40(31)24(5-2)6-3/h7-8,10-17,24,26-27,29H,4-6,9,18-21H2,1-3H3,(H,37,41)/t26?,27?,29-/m0/s1.

What are the key properties of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 601.79 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).