1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H19F3N4OS — CID 46549819

IUPAC1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3nc4c(s3)CC(C)CC4)c2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4OS/c1-11-3-6-13(7-4-11)27-17(20(21,22)23)14(10-24-27)18(28)26-19-25-15-8-5-12(2)9-16(15)29-19/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26,28)
InChIKeyBKISFJYNSDVAJY-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.03
Rot. Bonds3

About 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46549819) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46549819
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3nc4c(s3)CC(C)CC4)c2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4OS/c1-11-3-6-13(7-4-11)27-17(20(21,22)23)14(10-24-27)18(28)26-19-25-15-8-5-12(2)9-16(15)29-19/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26,28)
InChIKeyBKISFJYNSDVAJY-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide 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-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46549819) is 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3nc4c(s3)CC(C)CC4)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BKISFJYNSDVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-11-3-6-13(7-4-11)27-17(20(21,22)23)14(10-24-27)18(28)26-19-25-15-8-5-12(2)9-16(15)29-19/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26,28).
What are the key properties of 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).