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

C26H38N6O3S — CID 3743422

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

N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3743422) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3743422
• Molecular Formula: C26H38N6O3S
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.27
• IUPAC Name: N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)COCCCNC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
• InChI: InChI=1S/C26H38N6O3S/c1-20(2)18-35-17-5-10-28-24(33)22-19-36-25(29-22)21-7-11-31(12-8-21)26(34)32-15-13-30(14-16-32)23-6-3-4-9-27-23/h3-4,6,9,19-21H,5,7-8,10-18H2,1-2H3,(H,28,33)
• InChIKey: ZBCWYRQAZCTIHM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3743422) is N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(C)COCCCNC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.

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

The InChIKey is ZBCWYRQAZCTIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-20(2)18-35-17-5-10-28-24(33)22-19-36-25(29-22)21-7-11-31(12-8-21)26(34)32-15-13-30(14-16-32)23-6-3-4-9-27-23/h3-4,6,9,19-21H,5,7-8,10-18H2,1-2H3,(H,28,33).

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

N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3743422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).