3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H29F3N6O3S — CID 58366869

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc(NC(C)=O)s3)nn2)c1
InChIInChI=1S/C28H29F3N6O3S/c1-15(2)6-8-18-10-20(28(29,30)31)12-21(25(18)40-5)34-26(39)19-9-7-16(3)23(11-19)37-14-22(35-36-37)24-13-32-27(41-24)33-17(4)38/h7,9-15H,6,8H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyLXWKEMOJYDOHQT-UHFFFAOYSA-N
MW586.64 g/mol
LogP6.53
Rot. Bonds9

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366869) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366869
Molecular FormulaC28H29F3N6O3S
Molecular Weight586.64 g/mol
Exact Mass586.20
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc(NC(C)=O)s3)nn2)c1
InChIInChI=1S/C28H29F3N6O3S/c1-15(2)6-8-18-10-20(28(29,30)31)12-21(25(18)40-5)34-26(39)19-9-7-16(3)23(11-19)37-14-22(35-36-37)24-13-32-27(41-24)33-17(4)38/h7,9-15H,6,8H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyLXWKEMOJYDOHQT-UHFFFAOYSA-N
XLogP6.53
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 25170191
3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366357
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366368
methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366399
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 58366488
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366490
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 58366491
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366522
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide
CID 58366597
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366602
methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate
CID 58366669
3-[4-(6-acetamidopyridin-3-yl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366680

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366869) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc(NC(C)=O)s3)nn2)c1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is LXWKEMOJYDOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-15(2)6-8-18-10-20(28(29,30)31)12-21(25(18)40-5)34-26(39)19-9-7-16(3)23(11-19)37-14-22(35-36-37)24-13-32-27(41-24)33-17(4)38/h7,9-15H,6,8H2,1-5H3,(H,34,39)(H,32,33,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 586.64 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).