N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

C32H34N4O3S — CID 5323150

About N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 5323150) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 5323150
• Molecular Formula: C32H34N4O3S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H34N4O3S/c1-22-11-17-26(18-12-22)34-29(37)21-40-32-35-28-10-6-5-9-27(28)31(39)36(32)20-24-13-15-25(16-14-24)30(38)33-19-23-7-3-2-4-8-23/h2-12,17-18,24-25H,13-16,19-21H2,1H3,(H,33,38)(H,34,37)
• InChIKey: ALVBGRGPRVYTKP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (CID 5323150) is N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCc3ccccc3)CC2)cc1.

What is the InChIKey of N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The InChIKey is ALVBGRGPRVYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-22-11-17-26(18-12-22)34-29(37)21-40-32-35-28-10-6-5-9-27(28)31(39)36(32)20-24-13-15-25(16-14-24)30(38)33-19-23-7-3-2-4-8-23/h2-12,17-18,24-25H,13-16,19-21H2,1H3,(H,33,38)(H,34,37).

What are the key properties of N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).