4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C27H31ClN4O3S — CID 46351291

IUPAC4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H31ClN4O3S/c1-17(2)29-25(34)19-10-8-18(9-11-19)15-32-26(35)22-14-20(28)12-13-23(22)31-27(32)36-16-24(33)30-21-6-4-3-5-7-21/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyKFIXAGBJFFYOMH-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.78
Rot. Bonds8

About 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351291) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46351291
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H31ClN4O3S/c1-17(2)29-25(34)19-10-8-18(9-11-19)15-32-26(35)22-14-20(28)12-13-23(22)31-27(32)36-16-24(33)30-21-6-4-3-5-7-21/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyKFIXAGBJFFYOMH-UHFFFAOYSA-N
XLogP4.78
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351304
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351307
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclohexylcarbamoyl)acetamide
CID 16510001
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
4-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495951
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 46284504

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351291) is 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is KFIXAGBJFFYOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-17(2)29-25(34)19-10-8-18(9-11-19)15-32-26(35)22-14-20(28)12-13-23(22)31-27(32)36-16-24(33)30-21-6-4-3-5-7-21/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 527.09 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).