2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C16H19N3O2S — CID 135415502

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(19-9-5-1-2-6-10-19)11-22-16-17-13-8-4-3-7-12(13)15(21)18-16/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,18,21)
InChIKeyKOSLGRQVKQNCJB-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.42
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135415502) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135415502
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(19-9-5-1-2-6-10-19)11-22-16-17-13-8-4-3-7-12(13)15(21)18-16/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,18,21)
InChIKeyKOSLGRQVKQNCJB-UHFFFAOYSA-N
XLogP2.42
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
(2-oxo-2-piperidin-1-ylethyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135464919
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 5058791

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135415502) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is KOSLGRQVKQNCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(19-9-5-1-2-6-10-19)11-22-16-17-13-8-4-3-7-12(13)15(21)18-16/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,18,21).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135415502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).