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

C39H37N5OS — CID 127049090

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

(4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (PubChem CID 127049090) has the molecular formula C39H37N5OS and a molecular weight of 623.83 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
• PubChem CID: 127049090
• Molecular Formula: C39H37N5OS
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.27
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
• SMILES: Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(C(c6ccccc6)c6ccccc6)CC5)cc4C3)c2)nc2ccccc21
• InChI: InChI=1S/C39H37N5OS/c1-41-34-18-9-8-17-33(34)40-38(41)30-15-10-16-32(25-30)44-20-19-35-31(27-44)26-36(46-35)39(45)43-23-21-42(22-24-43)37(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-18,25-26,37H,19-24,27H2,1H3
• InChIKey: BNKXCWJCGDWHCT-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 44.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (CID 127049090) is (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

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

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(C(c6ccccc6)c6ccccc6)CC5)cc4C3)c2)nc2ccccc21.

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

The InChIKey is BNKXCWJCGDWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5OS/c1-41-34-18-9-8-17-33(34)40-38(41)30-15-10-16-32(25-30)44-20-19-35-31(27-44)26-36(46-35)39(45)43-23-21-42(22-24-43)37(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-18,25-26,37H,19-24,27H2,1H3.

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

(4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone has a molecular weight of 623.83 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is sourced from PubChem (CID 127049090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).