3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride

C21H24ClN3OS — CID 52997902

IUPAC3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2nc(SCCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS.ClH/c25-20-18-11-5-6-12-19(18)22-21(24(20)17-9-3-1-4-10-17)26-16-15-23-13-7-2-8-14-23;/h1,3-6,9-12H,2,7-8,13-16H2;1H
InChIKeySMRQRKYBDKHSFL-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.39
Rot. Bonds5

About 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride

3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride (PubChem CID 52997902) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
PubChem CID52997902
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2nc(SCCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS.ClH/c25-20-18-11-5-6-12-19(18)22-21(24(20)17-9-3-1-4-10-17)26-16-15-23-13-7-2-8-14-23;/h1,3-6,9-12H,2,7-8,13-16H2;1H
InChIKeySMRQRKYBDKHSFL-UHFFFAOYSA-N
XLogP4.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462
3-(2-methoxyphenyl)-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155418
3-cyclohexyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155402
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2632456
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42743884
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
3-(4-fluorophenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2631716

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride?
The IUPAC name of 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride (CID 52997902) is 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride?
The canonical SMILES for 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride is Cl.O=c1c2ccccc2nc(SCCN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride?
The InChIKey is SMRQRKYBDKHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.ClH/c25-20-18-11-5-6-12-19(18)22-21(24(20)17-9-3-1-4-10-17)26-16-15-23-13-7-2-8-14-23;/h1,3-6,9-12H,2,7-8,13-16H2;1H.
What are the key properties of 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride?
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride is sourced from PubChem (CID 52997902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).