3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one

C16H22N3OS+ — CID 7116663

IUPAC3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one
SMILESCn1c(SCC[NH+]2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C16H21N3OS/c1-18-15(20)13-7-3-4-8-14(13)17-16(18)21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1
InChIKeyPSPWEXKCXRGGQZ-UHFFFAOYSA-O
MW304.44 g/mol
LogP1.09
Rot. Bonds4

About 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one

3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one (PubChem CID 7116663) has the molecular formula C16H22N3OS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one
PubChem CID7116663
Molecular FormulaC16H22N3OS+
Molecular Weight304.44 g/mol
Exact Mass304.15
IUPAC Name3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one
SMILESCn1c(SCC[NH+]2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C16H21N3OS/c1-18-15(20)13-7-3-4-8-14(13)17-16(18)21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1
InChIKeyPSPWEXKCXRGGQZ-UHFFFAOYSA-O
XLogP1.09
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3149105
3-methyl-2-[2-[(2R)-2-methylmorpholin-4-yl]ethylsulfanyl]quinazolin-4-one
CID 99825262
2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 18099673
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
N-(cyclohexylcarbamoyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2627144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one (CID 7116663) is 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one is Cn1c(SCC[NH+]2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one?
The InChIKey is PSPWEXKCXRGGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3OS/c1-18-15(20)13-7-3-4-8-14(13)17-16(18)21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1.
What are the key properties of 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one?
3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one has a molecular weight of 304.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).