N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H37N3O6S — CID 3698210

About N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3698210) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3698210
• Molecular Formula: C26H37N3O6S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC(c3nc(C(=O)NCCCOCC(C)C)cs3)CC2)c(OC)c1OC
• InChI: InChI=1S/C26H37N3O6S/c1-17(2)15-35-14-6-11-27-24(30)20-16-36-25(28-20)18-9-12-29(13-10-18)26(31)19-7-8-21(32-3)23(34-5)22(19)33-4/h7-8,16-18H,6,9-15H2,1-5H3,(H,27,30)
• InChIKey: HUBAFMRJQDFJKK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3698210) is N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)N2CCC(c3nc(C(=O)NCCCOCC(C)C)cs3)CC2)c(OC)c1OC.

What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is HUBAFMRJQDFJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-17(2)15-35-14-6-11-27-24(30)20-16-36-25(28-20)18-9-12-29(13-10-18)26(31)19-7-8-21(32-3)23(34-5)22(19)33-4/h7-8,16-18H,6,9-15H2,1-5H3,(H,27,30).

What are the key properties of N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3698210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).