azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone

C16H21ClN4OS — CID 23611530

IUPACazepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-n2nc(C)c(Cl)c2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C16H21ClN4OS/c1-10-13(17)12(3)21(19-10)16-18-11(2)14(23-16)15(22)20-8-6-4-5-7-9-20/h4-9H2,1-3H3
InChIKeyFHJBZFZDXWRRCK-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.92
Rot. Bonds2

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

azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 23611530) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID23611530
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Nameazepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-n2nc(C)c(Cl)c2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C16H21ClN4OS/c1-10-13(17)12(3)21(19-10)16-18-11(2)14(23-16)15(22)20-8-6-4-5-7-9-20/h4-9H2,1-3H3
InChIKeyFHJBZFZDXWRRCK-UHFFFAOYSA-N
XLogP3.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone 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 azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 23611530) is azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(-n2nc(C)c(Cl)c2C)sc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is FHJBZFZDXWRRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-10-13(17)12(3)21(19-10)16-18-11(2)14(23-16)15(22)20-8-6-4-5-7-9-20/h4-9H2,1-3H3.
What are the key properties of azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 352.89 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 23611530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).