N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide

C26H26N4O3S — CID 55573707

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide (PubChem CID 55573707) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
• PubChem CID: 55573707
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCN(C(=O)c2ccoc2)CC1
• InChI: InChI=1S/C26H26N4O3S/c31-24(16-9-12-30(13-10-16)26(32)17-11-14-33-15-17)29-25-22(18-5-1-4-8-21(18)34-25)23-27-19-6-2-3-7-20(19)28-23/h2-3,6-7,11,14-16H,1,4-5,8-10,12-13H2,(H,27,28)(H,29,31)
• InChIKey: IURJDVRBLFVWNM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide (CID 55573707) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCN(C(=O)c2ccoc2)CC1.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide?

The InChIKey is IURJDVRBLFVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-24(16-9-12-30(13-10-16)26(32)17-11-14-33-15-17)29-25-22(18-5-1-4-8-21(18)34-25)23-27-19-6-2-3-7-20(19)28-23/h2-3,6-7,11,14-16H,1,4-5,8-10,12-13H2,(H,27,28)(H,29,31).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55573707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).