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

C32H34N4O4S — CID 5323148

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

N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 5323148) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 5323148
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• SMILES: COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCc3ccccc3)CC2)c1
• InChI: InChI=1S/C32H34N4O4S/c1-40-26-11-7-10-25(18-26)34-29(37)21-41-32-35-28-13-6-5-12-27(28)31(39)36(32)20-23-14-16-24(17-15-23)30(38)33-19-22-8-3-2-4-9-22/h2-13,18,23-24H,14-17,19-21H2,1H3,(H,33,38)(H,34,37)
• InChIKey: BOJTUSDEADQTSK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (CID 5323148) is N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCc3ccccc3)CC2)c1.

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

The InChIKey is BOJTUSDEADQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-40-26-11-7-10-25(18-26)34-29(37)21-41-32-35-28-13-6-5-12-27(28)31(39)36(32)20-23-14-16-24(17-15-23)30(38)33-19-22-8-3-2-4-9-22/h2-13,18,23-24H,14-17,19-21H2,1H3,(H,33,38)(H,34,37).

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

N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).