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

C17H21N3O2S — CID 51210911

IUPAC3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H21N3O2S/c1-12-6-9-19(10-7-12)15(21)8-11-20-16(22)13-4-2-3-5-14(13)18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,23)
InChIKeyBIMLJMFPBMCFDW-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.71
Rot. Bonds3

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

3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 51210911) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID51210911
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H21N3O2S/c1-12-6-9-19(10-7-12)15(21)8-11-20-16(22)13-4-2-3-5-14(13)18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,23)
InChIKeyBIMLJMFPBMCFDW-UHFFFAOYSA-N
XLogP2.71
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.71
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-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102560609
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27841164

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 51210911) is 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CCN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BIMLJMFPBMCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-6-9-19(10-7-12)15(21)8-11-20-16(22)13-4-2-3-5-14(13)18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,23).
What are the key properties of 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 51210911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).