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

C27H26F3N7O3S — CID 58366329

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O3S/c1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(41-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-40-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,33,39)(H,31,32,38)
InChIKeyINIWAWBXAAATNM-UHFFFAOYSA-N
MW585.61 g/mol
LogP4.76
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366329) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366329
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O3S/c1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(41-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-40-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,33,39)(H,31,32,38)
InChIKeyINIWAWBXAAATNM-UHFFFAOYSA-N
XLogP4.76
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(morpholin-4-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366329) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is INIWAWBXAAATNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(41-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-40-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 585.61 g/mol, XLogP of 4.76, 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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).