3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H26F3N7O4S2 — CID 25169987

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25169987) has the molecular formula C27H26F3N7O4S2 and a molecular weight of 633.68 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 25169987
• Molecular Formula: C27H26F3N7O4S2
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.14
• IUPAC Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCS(=O)(=O)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C27H26F3N7O4S2/c1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(42-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-43(40,41)8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,33,39)(H,31,32,38)
• InChIKey: YNWBEHNOCXZYCR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25169987) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCS(=O)(=O)CC5)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]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is YNWBEHNOCXZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S2/c1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(42-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-43(40,41)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]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 633.68 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25169987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).