3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H19N3O2S — CID 3621360

IUPAC3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(18-9-4-1-5-10-18)8-11-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7H,1,4-5,8-11H2,(H,17,22)
InChIKeyOLLTUTGMSAXLAU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3621360) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3621360
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(18-9-4-1-5-10-18)8-11-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7H,1,4-5,8-11H2,(H,17,22)
InChIKeyOLLTUTGMSAXLAU-UHFFFAOYSA-N
XLogP2.46
TPSA58.10 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 ≤ 52.46
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-[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
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579
3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 24552250
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
3-(3-morpholin-4-yl-3-oxopropyl)-1H-quinazoline-2,4-dione
CID 4910902
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 24550650

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3621360) is 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1.
What is the InChIKey of 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OLLTUTGMSAXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(18-9-4-1-5-10-18)8-11-19-15(21)12-6-2-3-7-13(12)17-16(19)22/h2-3,6-7H,1,4-5,8-11H2,(H,17,22).
What are the key properties of 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3621360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).