7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

C19H25N3O3S — CID 4215295

IUPAC7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O
InChIInChI=1S/C19H25N3O3S/c1-12-8-13(2)11-21(10-12)17(23)14-4-5-15-16(9-14)20-19(26)22(18(15)24)6-7-25-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,20,26)
InChIKeyZAKOVLVHPXLPMS-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.82
Rot. Bonds4

About 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4215295) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4215295
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O
InChIInChI=1S/C19H25N3O3S/c1-12-8-13(2)11-21(10-12)17(23)14-4-5-15-16(9-14)20-19(26)22(18(15)24)6-7-25-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,20,26)
InChIKeyZAKOVLVHPXLPMS-UHFFFAOYSA-N
XLogP2.82
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4215295) is 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O.
What is the InChIKey of 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZAKOVLVHPXLPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-8-13(2)11-21(10-12)17(23)14-4-5-15-16(9-14)20-19(26)22(18(15)24)6-7-25-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,20,26).
What are the key properties of 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 375.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4215295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).