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

C27H28F3N7O2S — CID 58366434

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-15(2)36(5)13-18-8-20(27(28,29)30)11-21(9-18)33-25(39)19-7-6-16(3)23(10-19)37-14-22(34-35-37)24-12-31-26(40-24)32-17(4)38/h6-12,14-15H,13H2,1-5H3,(H,33,39)(H,31,32,38)
InChIKeyARNHOCHXUQDNDY-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.77
Rot. Bonds8

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366434) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366434
Molecular FormulaC27H28F3N7O2S
Molecular Weight571.63 g/mol
Exact Mass571.20
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-15(2)36(5)13-18-8-20(27(28,29)30)11-21(9-18)33-25(39)19-7-6-16(3)23(10-19)37-14-22(34-35-37)24-12-31-26(40-24)32-17(4)38/h6-12,14-15H,13H2,1-5H3,(H,33,39)(H,31,32,38)
InChIKeyARNHOCHXUQDNDY-UHFFFAOYSA-N
XLogP5.77
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide 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 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366434) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-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-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C(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-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ARNHOCHXUQDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-15(2)36(5)13-18-8-20(27(28,29)30)11-21(9-18)33-25(39)19-7-6-16(3)23(10-19)37-14-22(34-35-37)24-12-31-26(40-24)32-17(4)38/h6-12,14-15H,13H2,1-5H3,(H,33,39)(H,31,32,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.77, 8 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]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).