N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide

C32H35FN4O2S — CID 52947926

About N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide (PubChem CID 52947926) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
• PubChem CID: 52947926
• Molecular Formula: C32H35FN4O2S
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)=O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C32H35FN4O2S/c1-21-34-30-8-3-4-9-31(30)37(21)27-19-25-12-13-26(20-27)36(25)17-16-29(23-6-5-7-24(33)18-23)35-32(38)22-10-14-28(15-11-22)40(2)39/h3-11,14-15,18,25-27,29H,12-13,16-17,19-20H2,1-2H3,(H,35,38)/t25-,26+,27?,29-,40?/m0/s1
• InChIKey: FWOHCUHUSQRZOF-RBGVLWPWSA-N
• XLogP: 5.95
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide?

The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide (CID 52947926) is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide.

What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide?

The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)=O)cc1)c1cccc(F)c1.

What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide?

The InChIKey is FWOHCUHUSQRZOF-RBGVLWPWSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c1-21-34-30-8-3-4-9-31(30)37(21)27-19-25-12-13-26(20-27)36(25)17-16-29(23-6-5-7-24(33)18-23)35-32(38)22-10-14-28(15-11-22)40(2)39/h3-11,14-15,18,25-27,29H,12-13,16-17,19-20H2,1-2H3,(H,35,38)/t25-,26+,27?,29-,40?/m0/s1.

What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide?

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide has a molecular weight of 558.72 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide is sourced from PubChem (CID 52947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).