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

C27H27F3N6O2S — CID 58366548

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H27F3N6O2S/c1-15(2)5-7-18-9-20(27(28,29)30)12-21(10-18)33-25(38)19-8-6-16(3)23(11-19)36-14-22(34-35-36)24-13-31-26(39-24)32-17(4)37/h6,8-15H,5,7H2,1-4H3,(H,33,38)(H,31,32,37)
InChIKeyMAIAHRCKXNSRKW-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.52
Rot. Bonds8

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366548) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366548
Molecular FormulaC27H27F3N6O2S
Molecular Weight556.61 g/mol
Exact Mass556.19
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H27F3N6O2S/c1-15(2)5-7-18-9-20(27(28,29)30)12-21(10-18)33-25(38)19-8-6-16(3)23(11-19)36-14-22(34-35-36)24-13-31-26(39-24)32-17(4)37/h6,8-15H,5,7H2,1-4H3,(H,33,38)(H,31,32,37)
InChIKeyMAIAHRCKXNSRKW-UHFFFAOYSA-N
XLogP6.52
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030149
N-(5-(1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030150
4-methyl-N-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030250
4-methyl-N-(3-(3-methyl-1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030532
N-(3-isopropyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030713
4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156760492
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146294023
N-(5-methyl-1,3-thiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2468333
4-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155513824

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366548) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MAIAHRCKXNSRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2S/c1-15(2)5-7-18-9-20(27(28,29)30)12-21(10-18)33-25(38)19-8-6-16(3)23(11-19)36-14-22(34-35-36)24-13-31-26(39-24)32-17(4)37/h6,8-15H,5,7H2,1-4H3,(H,33,38)(H,31,32,37).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 556.61 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).