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

C17H23N3OS — CID 2967752

IUPAC3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H23N3OS/c1-13-7-4-5-10-19(13)11-6-12-20-16(21)14-8-2-3-9-15(14)18-17(20)22/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,18,22)
InChIKeyKFJUAAIWXDKJEZ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.32
Rot. Bonds4

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

3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2967752) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2967752
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H23N3OS/c1-13-7-4-5-10-19(13)11-6-12-20-16(21)14-8-2-3-9-15(14)18-17(20)22/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,18,22)
InChIKeyKFJUAAIWXDKJEZ-UHFFFAOYSA-N
XLogP3.32
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.32
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

6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4100913
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[2-(2-methylpiperidin-1-yl)ethyl]-2-phenyl-1H-indole
CID 3054786
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 2967752) is 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KFJUAAIWXDKJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-7-4-5-10-19(13)11-6-12-20-16(21)14-8-2-3-9-15(14)18-17(20)22/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,18,22).
What are the key properties of 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2967752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).