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

C31H39FN4O3S — CID 52944265

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

N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 52944265) has the molecular formula C31H39FN4O3S and a molecular weight of 566.74 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
• PubChem CID: 52944265
• Molecular Formula: C31H39FN4O3S
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
• SMILES: CCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1
• InChI: InChI=1S/C31H39FN4O3S/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)21-13-16-40(38,39)17-14-21/h3-9,18,21,24-27H,2,10-17,19-20H2,1H3,(H,34,37)/t24-,25+,26?,27-/m0/s1
• InChIKey: XZQGVYPCFRHDFW-UEEAVMEZSA-N
• XLogP: 4.98
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide (CID 52944265) is N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide.

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

The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide is CCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1.

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

The InChIKey is XZQGVYPCFRHDFW-UEEAVMEZSA-N. The full InChI is InChI=1S/C31H39FN4O3S/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)21-13-16-40(38,39)17-14-21/h3-9,18,21,24-27H,2,10-17,19-20H2,1H3,(H,34,37)/t24-,25+,26?,27-/m0/s1.

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

N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 566.74 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 52944265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).