N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

C27H27F3N8O3S — CID 58563299

About N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58563299) has the molecular formula C27H27F3N8O3S and a molecular weight of 600.63 g/mol. Its IUPAC name is N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 58563299
• Molecular Formula: C27H27F3N8O3S
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.19
• IUPAC Name: N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1
• InChI: InChI=1S/C27H27F3N8O3S/c1-16-23(38-15-22(34-35-38)25-14-32-26(42-25)33-17(2)39)8-18(13-31-16)9-24(40)19-10-20(37-6-4-36(3)5-7-37)12-21(11-19)41-27(28,29)30/h8,10-15H,4-7,9H2,1-3H3,(H,32,33,39)
• InChIKey: AQYPNSBAIHSOHO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (CID 58563299) is N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.

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

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

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

The InChIKey is AQYPNSBAIHSOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3S/c1-16-23(38-15-22(34-35-38)25-14-32-26(42-25)33-17(2)39)8-18(13-31-16)9-24(40)19-10-20(37-6-4-36(3)5-7-37)12-21(11-19)41-27(28,29)30/h8,10-15H,4-7,9H2,1-3H3,(H,32,33,39).

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

N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 600.63 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58563299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).