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

C17H23N3OS — CID 804867

IUPAC3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H23N3OS/c1-13-7-11-19(12-8-13)9-4-10-20-16(21)14-5-2-3-6-15(14)18-17(20)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22)
InChIKeyZHPSFOYUUOFFES-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.18
Rot. Bonds4

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

3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 804867) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID804867
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H23N3OS/c1-13-7-11-19(12-8-13)9-4-10-20-16(21)14-5-2-3-6-15(14)18-17(20)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22)
InChIKeyZHPSFOYUUOFFES-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 804867) is 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZHPSFOYUUOFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-7-11-19(12-8-13)9-4-10-20-16(21)14-5-2-3-6-15(14)18-17(20)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22).
What are the key properties of 3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(4-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.18, 4 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)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 804867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).