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

C26H34N4O6S — CID 3685476

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

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3685476) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3685476
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC(c3nc(C(=O)NCCCN4CCCC4=O)cs3)CC2)c(OC)c1OC
• InChI: InChI=1S/C26H34N4O6S/c1-34-20-8-7-18(22(35-2)23(20)36-3)26(33)30-14-9-17(10-15-30)25-28-19(16-37-25)24(32)27-11-5-13-29-12-4-6-21(29)31/h7-8,16-17H,4-6,9-15H2,1-3H3,(H,27,32)
• InChIKey: KYASMMNNLFATLL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.93
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-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3685476) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)N2CCC(c3nc(C(=O)NCCCN4CCCC4=O)cs3)CC2)c(OC)c1OC.

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

The InChIKey is KYASMMNNLFATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-34-20-8-7-18(22(35-2)23(20)36-3)26(33)30-14-9-17(10-15-30)25-28-19(16-37-25)24(32)27-11-5-13-29-12-4-6-21(29)31/h7-8,16-17H,4-6,9-15H2,1-3H3,(H,27,32).

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

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).