2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide

C29H40N4O3S — CID 3866785

About 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3866785) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3866785
• Molecular Formula: C29H40N4O3S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.28
• IUPAC Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc(C)c1OCC(C)NC(=O)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C29H40N4O3S/c1-20-8-7-9-21(2)26(20)36-18-22(3)31-27(34)25-19-37-28(32-25)24-13-16-33(17-14-24)29(35)30-15-12-23-10-5-4-6-11-23/h7-10,19,22,24H,4-6,11-18H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: VNWKHHPMGLTNGG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide (CID 3866785) is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide is Cc1cccc(C)c1OCC(C)NC(=O)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.

What is the InChIKey of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is VNWKHHPMGLTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-20-8-7-9-21(2)26(20)36-18-22(3)31-27(34)25-19-37-28(32-25)24-13-16-33(17-14-24)29(35)30-15-12-23-10-5-4-6-11-23/h7-10,19,22,24H,4-6,11-18H2,1-3H3,(H,30,35)(H,31,34).

What are the key properties of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 524.73 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3866785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).