N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide

C26H26F3N9O3S — CID 89084490

About N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide

N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 89084490) has the molecular formula C26H26F3N9O3S and a molecular weight of 601.62 g/mol. Its IUPAC name is N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
• PubChem CID: 89084490
• Molecular Formula: C26H26F3N9O3S
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.18
• IUPAC Name: N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1
• InChI: InChI=1S/C26H26F3N9O3S/c1-15-22(38-14-21(34-35-38)23-13-31-25(42-23)32-16(2)39)10-18(12-30-15)33-24(40)17-8-19(37-6-4-36(3)5-7-37)11-20(9-17)41-26(27,28)29/h8-14H,4-7H2,1-3H3,(H,33,40)(H,31,32,39)
• InChIKey: SVIFRGNJECZKCA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (CID 89084490) is N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1.

What is the InChIKey of N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?

The InChIKey is SVIFRGNJECZKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O3S/c1-15-22(38-14-21(34-35-38)23-13-31-25(42-23)32-16(2)39)10-18(12-30-15)33-24(40)17-8-19(37-6-4-36(3)5-7-37)11-20(9-17)41-26(27,28)29/h8-14H,4-7H2,1-3H3,(H,33,40)(H,31,32,39).

What are the key properties of N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?

N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 601.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 89084490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).