3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C28H28F3N5O2S — CID 54586232

IUPAC3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1
InChIInChI=1S/C28H28F3N5O2S/c1-18-4-5-21(14-20(18)7-9-24-16-32-27(39-24)33-19(2)37)26(38)34-23-8-6-22(25(15-23)28(29,30)31)17-36-12-10-35(3)11-13-36/h4-6,8,14-16H,10-13,17H2,1-3H3,(H,34,38)(H,32,33,37)
InChIKeyGEKPWMXRJXBTKN-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.83
Rot. Bonds5

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

3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54586232) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID54586232
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC Name3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1
InChIInChI=1S/C28H28F3N5O2S/c1-18-4-5-21(14-20(18)7-9-24-16-32-27(39-24)33-19(2)37)26(38)34-23-8-6-22(25(15-23)28(29,30)31)17-36-12-10-35(3)11-13-36/h4-6,8,14-16H,10-13,17H2,1-3H3,(H,34,38)(H,32,33,37)
InChIKeyGEKPWMXRJXBTKN-UHFFFAOYSA-N
XLogP4.83
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 54586232) is 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1.
What is the InChIKey of 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GEKPWMXRJXBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-18-4-5-21(14-20(18)7-9-24-16-32-27(39-24)33-19(2)37)26(38)34-23-8-6-22(25(15-23)28(29,30)31)17-36-12-10-35(3)11-13-36/h4-6,8,14-16H,10-13,17H2,1-3H3,(H,34,38)(H,32,33,37).
What are the key properties of 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 555.63 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetamido-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54586232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).