7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H19N3O2S — CID 20874141

IUPAC7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(COc3cccc(C)c3C)nc2s1
InChIInChI=1S/C17H19N3O2S/c1-4-6-15-19-20-16(21)9-13(18-17(20)23-15)10-22-14-8-5-7-11(2)12(14)3/h5,7-9H,4,6,10H2,1-3H3
InChIKeyCBKAXSKDQNXMGC-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.30
Rot. Bonds5

About 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874141) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874141
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(COc3cccc(C)c3C)nc2s1
InChIInChI=1S/C17H19N3O2S/c1-4-6-15-19-20-16(21)9-13(18-17(20)23-15)10-22-14-8-5-7-11(2)12(14)3/h5,7-9H,4,6,10H2,1-3H3
InChIKeyCBKAXSKDQNXMGC-UHFFFAOYSA-N
XLogP3.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-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-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874141) is 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)cc(COc3cccc(C)c3C)nc2s1.
What is the InChIKey of 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CBKAXSKDQNXMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-6-15-19-20-16(21)9-13(18-17(20)23-15)10-22-14-8-5-7-11(2)12(14)3/h5,7-9H,4,6,10H2,1-3H3.
What are the key properties of 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 329.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).