N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide

C32H38N6O3S — CID 10145050

About N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide

N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide (PubChem CID 10145050) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide
• PubChem CID: 10145050
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide
• SMILES: CCCC(NC(=O)C1CCCCN1c1csc(-c2ccc(N3CCN(C)CC3)cc2)n1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C32H38N6O3S/c1-3-8-25(29(39)31-34-24-9-4-5-11-27(24)41-31)33-30(40)26-10-6-7-16-38(26)28-21-42-32(35-28)22-12-14-23(15-13-22)37-19-17-36(2)18-20-37/h4-5,9,11-15,21,25-26H,3,6-8,10,16-20H2,1-2H3,(H,33,40)
• InChIKey: BAKHGWRQFHAFKM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide?

The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide (CID 10145050) is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide?

The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide is CCCC(NC(=O)C1CCCCN1c1csc(-c2ccc(N3CCN(C)CC3)cc2)n1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide?

The InChIKey is BAKHGWRQFHAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S/c1-3-8-25(29(39)31-34-24-9-4-5-11-27(24)41-31)33-30(40)26-10-6-7-16-38(26)28-21-42-32(35-28)22-12-14-23(15-13-22)37-19-17-36(2)18-20-37/h4-5,9,11-15,21,25-26H,3,6-8,10,16-20H2,1-2H3,(H,33,40).

What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide?

N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 10145050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).