N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide

C21H18F3N5O2S — CID 58267428

IUPACN-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)NC2)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)18-12-5-1-2-7-15(12)29(28-18)9-16-26-14(10-32-16)19(30)27-13-6-3-4-11-8-25-20(31)17(11)13/h3-4,6,10H,1-2,5,7-9H2,(H,25,31)(H,27,30)
InChIKeyJPKZDDMSXHSWBI-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.78
Rot. Bonds4

About N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 58267428) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID58267428
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC NameN-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)NC2)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)18-12-5-1-2-7-15(12)29(28-18)9-16-26-14(10-32-16)19(30)27-13-6-3-4-11-8-25-20(31)17(11)13/h3-4,6,10H,1-2,5,7-9H2,(H,25,31)(H,27,30)
InChIKeyJPKZDDMSXHSWBI-UHFFFAOYSA-N
XLogP3.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-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 N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 58267428) is N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc2c1C(=O)NC2)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JPKZDDMSXHSWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)18-12-5-1-2-7-15(12)29(28-18)9-16-26-14(10-32-16)19(30)27-13-6-3-4-11-8-25-20(31)17(11)13/h3-4,6,10H,1-2,5,7-9H2,(H,25,31)(H,27,30).
What are the key properties of N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-1,2-dihydroisoindol-4-yl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58267428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).