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

C26H24F3N7O2S2 — CID 58366560

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCSC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H24F3N7O2S2/c1-15-3-4-18(9-22(15)36-13-21(33-34-36)23-11-30-25(40-23)31-16(2)37)24(38)32-20-8-17(12-35-5-6-39-14-35)7-19(10-20)26(27,28)29/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,38)(H,30,31,37)
InChIKeyRUQNGZVOPGTTDP-UHFFFAOYSA-N
MW587.65 g/mol
LogP5.44
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366560) has the molecular formula C26H24F3N7O2S2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366560
Molecular FormulaC26H24F3N7O2S2
Molecular Weight587.65 g/mol
Exact Mass587.14
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCSC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H24F3N7O2S2/c1-15-3-4-18(9-22(15)36-13-21(33-34-36)23-11-30-25(40-23)31-16(2)37)24(38)32-20-8-17(12-35-5-6-39-14-35)7-19(10-20)26(27,28)29/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,38)(H,30,31,37)
InChIKeyRUQNGZVOPGTTDP-UHFFFAOYSA-N
XLogP5.44
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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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-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366560) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-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-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCSC5)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-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RUQNGZVOPGTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2S2/c1-15-3-4-18(9-22(15)36-13-21(33-34-36)23-11-30-25(40-23)31-16(2)37)24(38)32-20-8-17(12-35-5-6-39-14-35)7-19(10-20)26(27,28)29/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,38)(H,30,31,37).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 587.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).