2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide

C27H36N4O2S — CID 3703018

About 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide

2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide (PubChem CID 3703018) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide
• PubChem CID: 3703018
• Molecular Formula: C27H36N4O2S
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.26
• IUPAC Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=S)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C27H36N4O2S/c1-20-10-11-24(26(32)30(2)19-23-9-6-18-33-23)25(29-20)22-13-16-31(17-14-22)27(34)28-15-12-21-7-4-3-5-8-21/h6-7,9-11,18,22H,3-5,8,12-17,19H2,1-2H3,(H,28,34)
• InChIKey: PUBYZRNUVMAILK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide (CID 3703018) is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=S)NCCC3=CCCCC3)CC2)n1.

What is the InChIKey of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide?

The InChIKey is PUBYZRNUVMAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-20-10-11-24(26(32)30(2)19-23-9-6-18-33-23)25(29-20)22-13-16-31(17-14-22)27(34)28-15-12-21-7-4-3-5-8-21/h6-7,9-11,18,22H,3-5,8,12-17,19H2,1-2H3,(H,28,34).

What are the key properties of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide?

2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamothioyl]piperidin-4-yl]-N-(furan-2-ylmethyl)-N,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 3703018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).