N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

C26H27N5O4S — CID 163336549

About N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163336549) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 163336549
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21)NC1CCCCC1
• InChI: InChI=1S/C26H27N5O4S/c32-23(27-18-6-2-1-3-7-18)15-14-22-25(33)29-24-20-8-4-5-9-21(20)28-26(30(22)24)36-16-17-10-12-19(13-11-17)31(34)35/h4-5,8-13,18,22H,1-3,6-7,14-16H2,(H,27,32)
• InChIKey: SLZRCIJNQZQBDQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 117.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The IUPAC name of N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163336549) is N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

What is the SMILES notation for N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The canonical SMILES for N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The InChIKey is SLZRCIJNQZQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c32-23(27-18-6-2-1-3-7-18)15-14-22-25(33)29-24-20-8-4-5-9-21(20)28-26(30(22)24)36-16-17-10-12-19(13-11-17)31(34)35/h4-5,8-13,18,22H,1-3,6-7,14-16H2,(H,27,32).

What are the key properties of N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 505.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163336549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).