N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide

C32H35N5O3S — CID 68951477

About N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide

N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide (PubChem CID 68951477) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide
• PubChem CID: 68951477
• Molecular Formula: C32H35N5O3S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide
• SMILES: CCCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(-c2ccccc2N)c1)C(=O)NC(=O)C1CCNCC1
• InChI: InChI=1S/C32H35N5O3S/c1-2-3-15-28(30(39)36-29(38)21-16-18-34-19-17-21)41-32-35-27-14-7-5-12-25(27)31(40)37(32)23-10-8-9-22(20-23)24-11-4-6-13-26(24)33/h4-14,20-21,28,34H,2-3,15-19,33H2,1H3,(H,36,38,39)
• InChIKey: PJKSGBLPHIBLDL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide (CID 68951477) is N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide is CCCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(-c2ccccc2N)c1)C(=O)NC(=O)C1CCNCC1.

What is the InChIKey of N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide?

The InChIKey is PJKSGBLPHIBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-2-3-15-28(30(39)36-29(38)21-16-18-34-19-17-21)41-32-35-27-14-7-5-12-25(27)31(40)37(32)23-10-8-9-22(20-23)24-11-4-6-13-26(24)33/h4-14,20-21,28,34H,2-3,15-19,33H2,1H3,(H,36,38,39).

What are the key properties of N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide?

N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 68951477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).