3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H23N3O2S — CID 4170830

IUPAC3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CC(C)CN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-12-9-13(2)11-20(10-12)16(22)7-8-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24)
InChIKeyPSMHPZOKLFVLOE-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.95
Rot. Bonds3

About 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4170830) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4170830
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CC(C)CN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-12-9-13(2)11-20(10-12)16(22)7-8-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24)
InChIKeyPSMHPZOKLFVLOE-UHFFFAOYSA-N
XLogP2.95
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4170830) is 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CC(C)CN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C1.
What is the InChIKey of 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PSMHPZOKLFVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-9-13(2)11-20(10-12)16(22)7-8-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 345.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).