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

C30H37FN4OS — CID 52942126

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

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiane-4-carboxamide (PubChem CID 52942126) has the molecular formula C30H37FN4OS and a molecular weight of 520.72 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]thiane-4-carboxamide.

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]thiane-4-carboxamide
• PubChem CID: 52942126
• Molecular Formula: C30H37FN4OS
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.27
• IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiane-4-carboxamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCSCC1)c1cccc(F)c1
• InChI: InChI=1S/C30H37FN4OS/c1-20-32-28-7-2-3-8-29(28)35(20)26-18-24-9-10-25(19-26)34(24)14-11-27(22-5-4-6-23(31)17-22)33-30(36)21-12-15-37-16-13-21/h2-8,17,21,24-27H,9-16,18-19H2,1H3,(H,33,36)/t24-,25+,26?,27-/m0/s1
• InChIKey: VFCFLBJGQGUVFG-UEEAVMEZSA-N
• XLogP: 6.04
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	6.04
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]thiane-4-carboxamide?

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]thiane-4-carboxamide (CID 52942126) is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiane-4-carboxamide.

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]thiane-4-carboxamide?

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]thiane-4-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCSCC1)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]thiane-4-carboxamide?

The InChIKey is VFCFLBJGQGUVFG-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H37FN4OS/c1-20-32-28-7-2-3-8-29(28)35(20)26-18-24-9-10-25(19-26)34(24)14-11-27(22-5-4-6-23(31)17-22)33-30(36)21-12-15-37-16-13-21/h2-8,17,21,24-27H,9-16,18-19H2,1H3,(H,33,36)/t24-,25+,26?,27-/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]thiane-4-carboxamide?

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiane-4-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 6.04, 7 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]thiane-4-carboxamide is sourced from PubChem (CID 52942126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).