3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H23N3O2S — CID 102559572

IUPAC3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-2-6-13-7-5-10-20(11-13)16(22)12-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,24)
InChIKeyNWHJXVPPVQGUMC-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 102559572) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID102559572
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-2-6-13-7-5-10-20(11-13)16(22)12-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,24)
InChIKeyNWHJXVPPVQGUMC-UHFFFAOYSA-N
XLogP3.10
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.10
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-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 102559572) is 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is CCCC1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1.
What is the InChIKey of 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NWHJXVPPVQGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-6-13-7-5-10-20(11-13)16(22)12-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,24).
What are the key properties of 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 345.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 102559572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).