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

C31H39FN4O2S — CID 52941847

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

N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide (PubChem CID 52941847) has the molecular formula C31H39FN4O2S and a molecular weight of 550.74 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide
• PubChem CID: 52941847
• Molecular Formula: C31H39FN4O2S
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide
• SMILES: CCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1
• InChI: InChI=1S/C31H39FN4O2S/c1-2-30-33-28-8-3-4-9-29(28)36(30)26-19-24-10-11-25(20-26)35(24)15-12-27(22-6-5-7-23(32)18-22)34-31(37)21-13-16-39(38)17-14-21/h3-9,18,21,24-27H,2,10-17,19-20H2,1H3,(H,34,37)/t21?,24-,25+,26?,27?,39?
• InChIKey: DRHJBWMAMFTEMR-IZCBUOCKSA-N
• XLogP: 5.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide (CID 52941847) is N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide.

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

The canonical SMILES for N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide is CCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1.

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

The InChIKey is DRHJBWMAMFTEMR-IZCBUOCKSA-N. The full InChI is InChI=1S/C31H39FN4O2S/c1-2-30-33-28-8-3-4-9-29(28)36(30)26-19-24-10-11-25(20-26)35(24)15-12-27(22-6-5-7-23(32)18-22)34-31(37)21-13-16-39(38)17-14-21/h3-9,18,21,24-27H,2,10-17,19-20H2,1H3,(H,34,37)/t21?,24-,25+,26?,27?,39?.

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

N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide is sourced from PubChem (CID 52941847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).