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

C27H26N4O2S — CID 16535425

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26N4O2S/c32-25(30-17-15-29(16-18-30)19-21-9-3-1-4-10-21)20-34-27-28-24-14-8-7-13-23(24)26(33)31(27)22-11-5-2-6-12-22/h1-14H,15-20H2
InChIKeyLWFIDEKRIHZTIC-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.82
Rot. Bonds6

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

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 16535425) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID16535425
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26N4O2S/c32-25(30-17-15-29(16-18-30)19-21-9-3-1-4-10-21)20-34-27-28-24-14-8-7-13-23(24)26(33)31(27)22-11-5-2-6-12-22/h1-14H,15-20H2
InChIKeyLWFIDEKRIHZTIC-UHFFFAOYSA-N
XLogP3.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927281
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-(1-phenylethyl)quinazolin-4-one
CID 16543652
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2632456
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 3936870
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 16535425) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is LWFIDEKRIHZTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-25(30-17-15-29(16-18-30)19-21-9-3-1-4-10-21)20-34-27-28-24-14-8-7-13-23(24)26(33)31(27)22-11-5-2-6-12-22/h1-14H,15-20H2.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 470.60 g/mol, XLogP of 3.82, 6 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-phenylquinazolin-4-one is sourced from PubChem (CID 16535425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).