4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide

C25H35N7O2S — CID 50825435

About 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide

4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide (PubChem CID 50825435) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide
• PubChem CID: 50825435
• Molecular Formula: C25H35N7O2S
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.26
• IUPAC Name: 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide
• SMILES: COCCCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1
• InChI: InChI=1S/C25H35N7O2S/c1-18-8-10-19(11-9-18)21-22(27-20-6-3-4-7-20)32-24(28-21)35-25(29-32)31-15-13-30(14-16-31)23(33)26-12-5-17-34-2/h8-11,20,27H,3-7,12-17H2,1-2H3,(H,26,33)
• InChIKey: WKOMGZPQKTWCBT-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide (CID 50825435) is 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide is COCCCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1.

What is the InChIKey of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide?

The InChIKey is WKOMGZPQKTWCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-18-8-10-19(11-9-18)21-22(27-20-6-3-4-7-20)32-24(28-21)35-25(29-32)31-15-13-30(14-16-31)23(33)26-12-5-17-34-2/h8-11,20,27H,3-7,12-17H2,1-2H3,(H,26,33).

What are the key properties of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide?

4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide is sourced from PubChem (CID 50825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).