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

C25H26N2O4S2 — CID 55600126

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

N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 55600126) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
• PubChem CID: 55600126
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2C(=O)c2ccco2)C1
• InChI: InChI=1S/C25H26N2O4S2/c1-15-6-7-17-20(14-15)33-24(21(17)22(28)18-4-2-12-31-18)26-23(29)16-8-10-27(11-9-16)25(30)19-5-3-13-32-19/h2-5,12-13,15-16H,6-11,14H2,1H3,(H,26,29)
• InChIKey: WDFULAYCJZHLOI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (CID 55600126) is N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is CC1CCc2c(sc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2C(=O)c2ccco2)C1.

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

The InChIKey is WDFULAYCJZHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-15-6-7-17-20(14-15)33-24(21(17)22(28)18-4-2-12-31-18)26-23(29)16-8-10-27(11-9-16)25(30)19-5-3-13-32-19/h2-5,12-13,15-16H,6-11,14H2,1H3,(H,26,29).

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

N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).