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

C38H42N6O3S — CID 10211802

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

N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide (PubChem CID 10211802) has the molecular formula C38H42N6O3S and a molecular weight of 662.86 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide
• PubChem CID: 10211802
• Molecular Formula: C38H42N6O3S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.30
• IUPAC Name: N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide
• SMILES: CCCC(NC(=O)C1CCCCN1c1ccc(-c2csc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C38H42N6O3S/c1-3-8-31(35(45)37-40-30-9-4-5-11-34(30)47-37)39-36(46)33-10-6-7-20-44(33)29-18-12-26(13-19-29)32-25-48-38(41-32)27-14-16-28(17-15-27)43-23-21-42(2)22-24-43/h4-5,9,11-19,25,31,33H,3,6-8,10,20-24H2,1-2H3,(H,39,46)
• InChIKey: APQLHJWMBHHXGA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	6.90
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-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide?

The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide (CID 10211802) is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide.

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

The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide is CCCC(NC(=O)C1CCCCN1c1ccc(-c2csc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is APQLHJWMBHHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O3S/c1-3-8-31(35(45)37-40-30-9-4-5-11-34(30)47-37)39-36(46)33-10-6-7-20-44(33)29-18-12-26(13-19-29)32-25-48-38(41-32)27-14-16-28(17-15-27)43-23-21-42(2)22-24-43/h4-5,9,11-19,25,31,33H,3,6-8,10,20-24H2,1-2H3,(H,39,46).

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

N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide has a molecular weight of 662.86 g/mol, XLogP of 6.90, 10 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-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 10211802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).