5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C27H27F3N4O3S — CID 59821244

About 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 59821244) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• PubChem CID: 59821244
• Molecular Formula: C27H27F3N4O3S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H27F3N4O3S/c1-16(19-6-2-3-7-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-33-21-9-8-18(13-22(21)34)37-17-5-4-11-32-12-10-17/h2-3,6-9,13-17,32H,4-5,10-12H2,1H3,(H2,31,35)/t16-,17+/m1/s1
• InChIKey: BQKGUVWWFRKSIM-SJORKVTESA-N
• XLogP: 5.87
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The IUPAC name of 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 59821244) is 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

What is the SMILES notation for 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The InChIKey is BQKGUVWWFRKSIM-SJORKVTESA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-16(19-6-2-3-7-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-33-21-9-8-18(13-22(21)34)37-17-5-4-11-32-12-10-17/h2-3,6-9,13-17,32H,4-5,10-12H2,1H3,(H2,31,35)/t16-,17+/m1/s1.

What are the key properties of 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 59821244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).