2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one

C29H30N4O2S — CID 16543652

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
SMILESCC(c1ccccc1)n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C29H30N4O2S/c1-22(24-12-6-3-7-13-24)33-28(35)25-14-8-9-15-26(25)30-29(33)36-21-27(34)32-18-16-31(17-19-32)20-23-10-4-2-5-11-23/h2-15,22H,16-21H2,1H3
InChIKeyHGWLLYQDHPLDFQ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.44
Rot. Bonds7

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one (PubChem CID 16543652) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
PubChem CID16543652
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
SMILESCC(c1ccccc1)n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C29H30N4O2S/c1-22(24-12-6-3-7-13-24)33-28(35)25-14-8-9-15-26(25)30-29(33)36-21-27(34)32-18-16-31(17-19-32)20-23-10-4-2-5-11-23/h2-15,22H,16-21H2,1H3
InChIKeyHGWLLYQDHPLDFQ-UHFFFAOYSA-N
XLogP4.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
N-benzyl-N-methyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 42001777
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
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-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one (CID 16543652) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one is CC(c1ccccc1)n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one?
The InChIKey is HGWLLYQDHPLDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-22(24-12-6-3-7-13-24)33-28(35)25-14-8-9-15-26(25)30-29(33)36-21-27(34)32-18-16-31(17-19-32)20-23-10-4-2-5-11-23/h2-15,22H,16-21H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one has a molecular weight of 498.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 16543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).