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

C26H27F3N6O2S — CID 58366368

IUPAC3-[4-(2-amino-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(N)s3)nn2)c1
InChIInChI=1S/C26H27F3N6O2S/c1-14(2)5-7-16-9-18(26(27,28)29)11-19(23(16)37-4)32-24(36)17-8-6-15(3)21(10-17)35-13-20(33-34-35)22-12-31-25(30)38-22/h6,8-14H,5,7H2,1-4H3,(H2,30,31)(H,32,36)
InChIKeyFRRVXJFRPSMSCG-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.15
Rot. Bonds8

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

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366368) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-[4-(2-amino-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-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366368
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name3-[4-(2-amino-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(N)s3)nn2)c1
InChIInChI=1S/C26H27F3N6O2S/c1-14(2)5-7-16-9-18(26(27,28)29)11-19(23(16)37-4)32-24(36)17-8-6-15(3)21(10-17)35-13-20(33-34-35)22-12-31-25(30)38-22/h6,8-14H,5,7H2,1-4H3,(H2,30,31)(H,32,36)
InChIKeyFRRVXJFRPSMSCG-UHFFFAOYSA-N
XLogP6.15
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58366439
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-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366492
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366522
N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58366539
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-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-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366368) is 3-[4-(2-amino-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-amino-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-amino-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(N)s3)nn2)c1.
What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is FRRVXJFRPSMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-14(2)5-7-16-9-18(26(27,28)29)11-19(23(16)37-4)32-24(36)17-8-6-15(3)21(10-17)35-13-20(33-34-35)22-12-31-25(30)38-22/h6,8-14H,5,7H2,1-4H3,(H2,30,31)(H,32,36).
What are the key properties of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 544.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).