2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one

C33H35ClN4O2S — CID 23826913

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one
SMILESO=C(C1CCC(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H35ClN4O2S/c34-27-16-12-25(13-17-27)23-41-33-35-30-9-5-4-8-29(30)32(40)38(33)22-24-10-14-26(15-11-24)31(39)37-20-18-36(19-21-37)28-6-2-1-3-7-28/h1-9,12-13,16-17,24,26H,10-11,14-15,18-23H2
InChIKeyRYBQZNVSBCMZPT-UHFFFAOYSA-N
MW587.19 g/mol
LogP6.50
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one (PubChem CID 23826913) has the molecular formula C33H35ClN4O2S and a molecular weight of 587.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one
PubChem CID23826913
Molecular FormulaC33H35ClN4O2S
Molecular Weight587.19 g/mol
Exact Mass586.22
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one
SMILESO=C(C1CCC(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H35ClN4O2S/c34-27-16-12-25(13-17-27)23-41-33-35-30-9-5-4-8-29(30)32(40)38(33)22-24-10-14-26(15-11-24)31(39)37-20-18-36(19-21-37)28-6-2-1-3-7-28/h1-9,12-13,16-17,24,26H,10-11,14-15,18-23H2
InChIKeyRYBQZNVSBCMZPT-UHFFFAOYSA-N
XLogP6.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.19
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one 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-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 123278008
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 118735748
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one (CID 23826913) is 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one is O=C(C1CCC(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one?
The InChIKey is RYBQZNVSBCMZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O2S/c34-27-16-12-25(13-17-27)23-41-33-35-30-9-5-4-8-29(30)32(40)38(33)22-24-10-14-26(15-11-24)31(39)37-20-18-36(19-21-37)28-6-2-1-3-7-28/h1-9,12-13,16-17,24,26H,10-11,14-15,18-23H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one has a molecular weight of 587.19 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]quinazolin-4-one is sourced from PubChem (CID 23826913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).