3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

C30H34F3N9OS — CID 58367040

About 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58367040) has the molecular formula C30H34F3N9OS and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58367040
• Molecular Formula: C30H34F3N9OS
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.26
• IUPAC Name: 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCN(C)CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)s2)nn1
• InChI: InChI=1S/C30H34F3N9OS/c1-19-3-4-20(13-26(19)42-18-25(37-38-42)27-17-35-29(34)44-27)28(43)36-22-14-21(30(31,32)33)15-24(16-22)40-7-5-23(6-8-40)41-11-9-39(2)10-12-41/h3-4,13-18,23H,5-12H2,1-2H3,(H2,34,35)(H,36,43)
• InChIKey: VTCBEAJJEHPVQF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 58367040) is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCN(C)CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)s2)nn1.

What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VTCBEAJJEHPVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9OS/c1-19-3-4-20(13-26(19)42-18-25(37-38-42)27-17-35-29(34)44-27)28(43)36-22-14-21(30(31,32)33)15-24(16-22)40-7-5-23(6-8-40)41-11-9-39(2)10-12-41/h3-4,13-18,23H,5-12H2,1-2H3,(H2,34,35)(H,36,43).

What are the key properties of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.73 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58367040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).