3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C22H20F3N7O2S — CID 134328058

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 134328058) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 134328058
• Molecular Formula: C22H20F3N7O2S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OCCn3cncn3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C22H20F3N7O2S/c1-13-8-27-20(35-13)16-5-15(6-18(7-16)34-4-3-32-12-26-11-30-32)19(33)31-14(2)17-9-28-21(29-10-17)22(23,24)25/h5-12,14H,3-4H2,1-2H3,(H,31,33)
• InChIKey: HYNLHPVSAUUUKN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 134328058) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OCCn3cncn3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is HYNLHPVSAUUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c1-13-8-27-20(35-13)16-5-15(6-18(7-16)34-4-3-32-12-26-11-30-32)19(33)31-14(2)17-9-28-21(29-10-17)22(23,24)25/h5-12,14H,3-4H2,1-2H3,(H,31,33).

What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 503.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 134328058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).