3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one

C29H29ClN4O2S — CID 22589661

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H29ClN4O2S/c30-23-10-6-11-24(20-23)33-18-16-32(17-19-33)14-7-15-34-28(36)25-12-4-5-13-26(25)31-29(34)37-21-27(35)22-8-2-1-3-9-22/h1-6,8-13,20H,7,14-19,21H2
InChIKeyKEFOKDALEDEUJD-UHFFFAOYSA-N
MW533.10 g/mol
LogP5.24
Rot. Bonds9

About 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one (PubChem CID 22589661) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
PubChem CID22589661
Molecular FormulaC29H29ClN4O2S
Molecular Weight533.10 g/mol
Exact Mass532.17
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H29ClN4O2S/c30-23-10-6-11-24(20-23)33-18-16-32(17-19-33)14-7-15-34-28(36)25-12-4-5-13-26(25)31-29(34)37-21-27(35)22-8-2-1-3-9-22/h1-6,8-13,20H,7,14-19,21H2
InChIKeyKEFOKDALEDEUJD-UHFFFAOYSA-N
XLogP5.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 6616238
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
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
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 10674
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 15993039
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3635108
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinoxalin-2-one
CID 139617099
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 7954355
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one (CID 22589661) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is KEFOKDALEDEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c30-23-10-6-11-24(20-23)33-18-16-32(17-19-33)14-7-15-34-28(36)25-12-4-5-13-26(25)31-29(34)37-21-27(35)22-8-2-1-3-9-22/h1-6,8-13,20H,7,14-19,21H2.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 533.10 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 22589661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).