1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one

C19H25N3OS — CID 112774796

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
SMILESCc1nc(SC(C)C(=O)N2CC(C)CC(C)C2)c2ccccc2n1
InChIInChI=1S/C19H25N3OS/c1-12-9-13(2)11-22(10-12)19(23)14(3)24-18-16-7-5-6-8-17(16)20-15(4)21-18/h5-8,12-14H,9-11H2,1-4H3
InChIKeyLDOPCXDQWLBZRA-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.92
Rot. Bonds3

About 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one

1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one (PubChem CID 112774796) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
PubChem CID112774796
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
SMILESCc1nc(SC(C)C(=O)N2CC(C)CC(C)C2)c2ccccc2n1
InChIInChI=1S/C19H25N3OS/c1-12-9-13(2)11-22(10-12)19(23)14(3)24-18-16-7-5-6-8-17(16)20-15(4)21-18/h5-8,12-14H,9-11H2,1-4H3
InChIKeyLDOPCXDQWLBZRA-UHFFFAOYSA-N
XLogP3.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-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 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one (CID 112774796) is 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one is Cc1nc(SC(C)C(=O)N2CC(C)CC(C)C2)c2ccccc2n1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The InChIKey is LDOPCXDQWLBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12-9-13(2)11-22(10-12)19(23)14(3)24-18-16-7-5-6-8-17(16)20-15(4)21-18/h5-8,12-14H,9-11H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one has a molecular weight of 343.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 112774796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).