1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone

C16H22N4OS — CID 46265279

IUPAC1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone
SMILESCc1cc(C)n(-c2nc(CC(=O)N3CCCCCC3)cs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-9-13(2)20(18-12)16-17-14(11-22-16)10-15(21)19-7-5-3-4-6-8-19/h9,11H,3-8,10H2,1-2H3
InChIKeyLXBGSNJTARSIOM-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.89
Rot. Bonds3

About 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone

1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 46265279) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID46265279
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone
SMILESCc1cc(C)n(-c2nc(CC(=O)N3CCCCCC3)cs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-9-13(2)20(18-12)16-17-14(11-22-16)10-15(21)19-7-5-3-4-6-8-19/h9,11H,3-8,10H2,1-2H3
InChIKeyLXBGSNJTARSIOM-UHFFFAOYSA-N
XLogP2.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone 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-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone (CID 46265279) is 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone is Cc1cc(C)n(-c2nc(CC(=O)N3CCCCCC3)cs2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is LXBGSNJTARSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-9-13(2)20(18-12)16-17-14(11-22-16)10-15(21)19-7-5-3-4-6-8-19/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone?
1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 46265279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).