N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide

C30H36F2N4O2S — CID 52946703

About N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide

N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide (PubChem CID 52946703) has the molecular formula C30H36F2N4O2S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide
• PubChem CID: 52946703
• Molecular Formula: C30H36F2N4O2S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide
• SMILES: Cc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1
• InChI: InChI=1S/C30H36F2N4O2S/c1-19-33-28-8-5-23(32)16-29(28)36(19)26-17-24-6-7-25(18-26)35(24)12-9-27(21-3-2-4-22(31)15-21)34-30(37)20-10-13-39(38)14-11-20/h2-5,8,15-16,20,24-27H,6-7,9-14,17-18H2,1H3,(H,34,37)/t20?,24-,25+,26?,27?,39?
• InChIKey: ZUZMCRIADYVDEN-RRYFIGJCSA-N
• XLogP: 5.20
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide (CID 52946703) is N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide is Cc1nc2ccc(F)cc2n1C1C[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-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide?

The InChIKey is ZUZMCRIADYVDEN-RRYFIGJCSA-N. The full InChI is InChI=1S/C30H36F2N4O2S/c1-19-33-28-8-5-23(32)16-29(28)36(19)26-17-24-6-7-25(18-26)35(24)12-9-27(21-3-2-4-22(31)15-21)34-30(37)20-10-13-39(38)14-11-20/h2-5,8,15-16,20,24-27H,6-7,9-14,17-18H2,1H3,(H,34,37)/t20?,24-,25+,26?,27?,39?.

What are the key properties of N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide?

N-[3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide has a molecular weight of 554.71 g/mol, XLogP of 5.20, 7 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-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxothiane-4-carboxamide is sourced from PubChem (CID 52946703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).