1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone

C23H28N4OS — CID 53045268

IUPAC1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone
SMILESCc1ccc(-c2csc(-n3nc(C)c(CC(=O)N4CCCCCC4)c3C)n2)cc1
InChIInChI=1S/C23H28N4OS/c1-16-8-10-19(11-9-16)21-15-29-23(24-21)27-18(3)20(17(2)25-27)14-22(28)26-12-6-4-5-7-13-26/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyYWBMENVAIJGZLH-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.87
Rot. Bonds4

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

1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone (PubChem CID 53045268) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone
PubChem CID53045268
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone
SMILESCc1ccc(-c2csc(-n3nc(C)c(CC(=O)N4CCCCCC4)c3C)n2)cc1
InChIInChI=1S/C23H28N4OS/c1-16-8-10-19(11-9-16)21-15-29-23(24-21)27-18(3)20(17(2)25-27)14-22(28)26-12-6-4-5-7-13-26/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyYWBMENVAIJGZLH-UHFFFAOYSA-N
XLogP4.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 53045241
2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N-(3-methylphenyl)acetamide
CID 53045281
2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-N-phenylacetamide
CID 53045303
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
CID 46393435
4-(4-methylphenyl)-2-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole
CID 17038808
N-(3-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 53045309
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 56819123
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
CID 4051688

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone (CID 53045268) is 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone is Cc1ccc(-c2csc(-n3nc(C)c(CC(=O)N4CCCCCC4)c3C)n2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone?
The InChIKey is YWBMENVAIJGZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-16-8-10-19(11-9-16)21-15-29-23(24-21)27-18(3)20(17(2)25-27)14-22(28)26-12-6-4-5-7-13-26/h8-11,15H,4-7,12-14H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone?
1-(azepan-1-yl)-2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 4.87, 4 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-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 53045268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).