3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H19N3O2S — CID 4619820

IUPAC3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C16H19N3O2S/c1-11-5-4-8-18(9-11)14(20)10-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22)
InChIKeyGBMUJZLDBZYWLO-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.32
Rot. Bonds2

About 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4619820) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4619820
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C16H19N3O2S/c1-11-5-4-8-18(9-11)14(20)10-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22)
InChIKeyGBMUJZLDBZYWLO-UHFFFAOYSA-N
XLogP2.32
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102560609
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 5115252
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3358550
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4619820) is 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1.
What is the InChIKey of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GBMUJZLDBZYWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-5-4-8-18(9-11)14(20)10-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22).
What are the key properties of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4619820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).