N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C33H35N5O3S — CID 163336633

About N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 163336633) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 163336633
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCCc3ccccc3)N12)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C33H35N5O3S/c1-3-28(32(41)35-21-24-15-13-22(2)14-16-24)42-33-36-26-12-8-7-11-25(26)30-37-31(40)27(38(30)33)17-18-29(39)34-20-19-23-9-5-4-6-10-23/h4-16,27-28H,3,17-21H2,1-2H3,(H,34,39)(H,35,41)
• InChIKey: LJXMNTZMXIBLJN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 163336633) is N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCCc3ccccc3)N12)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The InChIKey is LJXMNTZMXIBLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-3-28(32(41)35-21-24-15-13-22(2)14-16-24)42-33-36-26-12-8-7-11-25(26)30-37-31(40)27(38(30)33)17-18-29(39)34-20-19-23-9-5-4-6-10-23/h4-16,27-28H,3,17-21H2,1-2H3,(H,34,39)(H,35,41).

What are the key properties of N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 581.74 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 163336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).