2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one

C16H22N4O3S — CID 137268392

IUPAC2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESCS(=O)(=O)CCN1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H22N4O3S/c1-24(22,23)11-10-20-8-6-12(7-9-20)17-16-18-14-5-3-2-4-13(14)15(21)19-16/h2-5,12H,6-11H2,1H3,(H2,17,18,19,21)
InChIKeyPEBAWHJYKFQQEK-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.84
Rot. Bonds5

About 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one

2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (PubChem CID 137268392) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
PubChem CID137268392
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESCS(=O)(=O)CCN1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H22N4O3S/c1-24(22,23)11-10-20-8-6-12(7-9-20)17-16-18-14-5-3-2-4-13(14)15(21)19-16/h2-5,12H,6-11H2,1H3,(H2,17,18,19,21)
InChIKeyPEBAWHJYKFQQEK-UHFFFAOYSA-N
XLogP0.84
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine
CID 133296098
2-[(1-propanoylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 137270751
N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133321526
2-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)amino]-3H-quinazolin-4-one
CID 137264491
N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-benzimidazol-2-amine
CID 67906630
N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-amine;hydrate
CID 67872364
2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-3H-quinazolin-4-one
CID 137271144
4-methyl-2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]quinazoline
CID 75434455
6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 136808808
6-[(1-benzylpiperidin-4-yl)amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137271991
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
8-methoxy-2-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]quinolin-4-amine
CID 133388731

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (CID 137268392) is 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is CS(=O)(=O)CCN1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The InChIKey is PEBAWHJYKFQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-24(22,23)11-10-20-8-6-12(7-9-20)17-16-18-14-5-3-2-4-13(14)15(21)19-16/h2-5,12H,6-11H2,1H3,(H2,17,18,19,21).
What are the key properties of 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one has a molecular weight of 350.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 137268392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).