4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C32H35N3O2S — CID 22589687

IUPAC4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N3O2S/c1-23-11-13-26(14-12-23)22-38-32-34-29-10-6-5-9-28(29)31(37)35(32)21-25-15-17-27(18-16-25)30(36)33-20-19-24-7-3-2-4-8-24/h2-14,25,27H,15-22H2,1H3,(H,33,36)
InChIKeyLEBJEICWSQGSNX-UHFFFAOYSA-N
MW525.72 g/mol
LogP6.16
Rot. Bonds9

About 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 22589687) has the molecular formula C32H35N3O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID22589687
Molecular FormulaC32H35N3O2S
Molecular Weight525.72 g/mol
Exact Mass525.24
IUPAC Name4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N3O2S/c1-23-11-13-26(14-12-23)22-38-32-34-29-10-6-5-9-28(29)31(37)35(32)21-25-15-17-27(18-16-25)30(36)33-20-19-24-7-3-2-4-8-24/h2-14,25,27H,15-22H2,1H3,(H,33,36)
InChIKeyLEBJEICWSQGSNX-UHFFFAOYSA-N
XLogP6.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 51463072
N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323150
ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 5323147
4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 98191555
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one
CID 23826913
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323123
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 22589687) is 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is Cc1ccc(CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is LEBJEICWSQGSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S/c1-23-11-13-26(14-12-23)22-38-32-34-29-10-6-5-9-28(29)31(37)35(32)21-25-15-17-27(18-16-25)30(36)33-20-19-24-7-3-2-4-8-24/h2-14,25,27H,15-22H2,1H3,(H,33,36).
What are the key properties of 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 22589687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).