[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C33H30F3N5OS — CID 127048770

About [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 127048770) has the molecular formula C33H30F3N5OS and a molecular weight of 601.70 g/mol. Its IUPAC name is [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 127048770
• Molecular Formula: C33H30F3N5OS
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.21
• IUPAC Name: [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)cc4C3)c2)nc2ccccc21
• InChI: InChI=1S/C33H30F3N5OS/c1-38-28-11-3-2-10-27(28)37-31(38)22-6-4-8-25(18-22)41-13-12-29-23(21-41)19-30(43-29)32(42)40-16-14-39(15-17-40)26-9-5-7-24(20-26)33(34,35)36/h2-11,18-20H,12-17,21H2,1H3
• InChIKey: BSBRLSCZNWOIIA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 44.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 127048770) is [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)cc4C3)c2)nc2ccccc21.

What is the InChIKey of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is BSBRLSCZNWOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5OS/c1-38-28-11-3-2-10-27(28)37-31(38)22-6-4-8-25(18-22)41-13-12-29-23(21-41)19-30(43-29)32(42)40-16-14-39(15-17-40)26-9-5-7-24(20-26)33(34,35)36/h2-11,18-20H,12-17,21H2,1H3.

What are the key properties of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 601.70 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127048770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).