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

C26H27F3N8OS — CID 58366423

IUPAC3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27F3N8OS/c1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38)
InChIKeyFFYLNWACAXJKJR-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.69
Rot. Bonds6

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

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366423) has the molecular formula C26H27F3N8OS and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366423
Molecular FormulaC26H27F3N8OS
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27F3N8OS/c1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38)
InChIKeyFFYLNWACAXJKJR-UHFFFAOYSA-N
XLogP4.69
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366423) is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is FFYLNWACAXJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8OS/c1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38).
What are the key properties of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 556.62 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).