2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide

C23H30N4OS — CID 46265487

IUPAC2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cc1csc(-n2nc(C)c(CCC(C)C)c2C)n1
InChIInChI=1S/C23H30N4OS/c1-14(2)10-11-20-17(5)26-27(18(20)6)23-24-19(13-29-23)12-21(28)25-22-15(3)8-7-9-16(22)4/h7-9,13-14H,10-12H2,1-6H3,(H,25,28)
InChIKeyMZTZDLHZNLLFON-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.33
Rot. Bonds7

About 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide

2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 46265487) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID46265487
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cc1csc(-n2nc(C)c(CCC(C)C)c2C)n1
InChIInChI=1S/C23H30N4OS/c1-14(2)10-11-20-17(5)26-27(18(20)6)23-24-19(13-29-23)12-21(28)25-22-15(3)8-7-9-16(22)4/h7-9,13-14H,10-12H2,1-6H3,(H,25,28)
InChIKeyMZTZDLHZNLLFON-UHFFFAOYSA-N
XLogP5.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide (CID 46265487) is 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)Cc1csc(-n2nc(C)c(CCC(C)C)c2C)n1.
What is the InChIKey of 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is MZTZDLHZNLLFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-14(2)10-11-20-17(5)26-27(18(20)6)23-24-19(13-29-23)12-21(28)25-22-15(3)8-7-9-16(22)4/h7-9,13-14H,10-12H2,1-6H3,(H,25,28).
What are the key properties of 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 410.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 46265487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).