N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide

C21H30N6O4S — CID 90012882

About N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide

N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 90012882) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 90012882
• Molecular Formula: C21H30N6O4S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.20
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: COCCC(=O)N(CCCN1CCCC1=O)c1ncc(C(=O)NCCCn2ccnc2)s1
• InChI: InChI=1S/C21H30N6O4S/c1-31-14-6-19(29)27(12-4-11-26-10-2-5-18(26)28)21-24-15-17(32-21)20(30)23-7-3-9-25-13-8-22-16-25/h8,13,15-16H,2-7,9-12,14H2,1H3,(H,23,30)
• InChIKey: QOVFBWFDPWRNDM-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	1.54
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-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide (CID 90012882) is N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide is COCCC(=O)N(CCCN1CCCC1=O)c1ncc(C(=O)NCCCn2ccnc2)s1.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is QOVFBWFDPWRNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-31-14-6-19(29)27(12-4-11-26-10-2-5-18(26)28)21-24-15-17(32-21)20(30)23-7-3-9-25-13-8-22-16-25/h8,13,15-16H,2-7,9-12,14H2,1H3,(H,23,30).

What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide?

N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 1.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90012882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).