2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

C24H27ClN4O2S — CID 27971728

IUPAC2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H27ClN4O2S/c1-17(2)29-23(31)20-8-3-4-9-21(20)26-24(29)32-16-22(30)28-12-10-27(11-13-28)15-18-6-5-7-19(25)14-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyCNGGIBVAYHCETF-UHFFFAOYSA-N
MW471.03 g/mol
LogP4.07
Rot. Bonds6

About 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (PubChem CID 27971728) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
PubChem CID27971728
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H27ClN4O2S/c1-17(2)29-23(31)20-8-3-4-9-21(20)26-24(29)32-16-22(30)28-12-10-27(11-13-28)15-18-6-5-7-19(25)14-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyCNGGIBVAYHCETF-UHFFFAOYSA-N
XLogP4.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one with MolForge

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 16543652
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
N-[2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16569833
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 84840131
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (CID 27971728) is 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is CC(C)n1c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The InChIKey is CNGGIBVAYHCETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-17(2)29-23(31)20-8-3-4-9-21(20)26-24(29)32-16-22(30)28-12-10-27(11-13-28)15-18-6-5-7-19(25)14-18/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one has a molecular weight of 471.03 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 27971728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).