[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium

C24H19F3N5OS+ — CID 143579643

IUPAC[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium
SMILESCc1cn(-c2cc([NH2+]C(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H18F3N5OS/c1-14-3-4-17(7-16(14)5-6-21-11-29-23(28)34-21)22(33)31-19-8-18(24(25,26)27)9-20(10-19)32-12-15(2)30-13-32/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33)/p+1
InChIKeyPYFXCHGPHXUNFA-UHFFFAOYSA-O
MW482.51 g/mol
LogP3.98
Rot. Bonds3

About [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium

[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium (PubChem CID 143579643) has the molecular formula C24H19F3N5OS+ and a molecular weight of 482.51 g/mol. Its IUPAC name is [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium
PubChem CID143579643
Molecular FormulaC24H19F3N5OS+
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium
SMILESCc1cn(-c2cc([NH2+]C(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H18F3N5OS/c1-14-3-4-17(7-16(14)5-6-21-11-29-23(28)34-21)22(33)31-19-8-18(24(25,26)27)9-20(10-19)32-12-15(2)30-13-32/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33)/p+1
InChIKeyPYFXCHGPHXUNFA-UHFFFAOYSA-O
XLogP3.98
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51038499
3-((2-acetamidothiazol-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 54586232
N-(3-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 24826632
3-[2-(8-Aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 24826654
N-(3-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 24826712
3-((2-aminothiazol-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24863036
CID 49838489
CID 49838489
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 49839582
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-fluoro-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 49839691
N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030149
N-(5-(1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030150
4-methyl-N-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030250

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium (CID 143579643) is [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium is Cc1cn(-c2cc([NH2+]C(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium?
The InChIKey is PYFXCHGPHXUNFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18F3N5OS/c1-14-3-4-17(7-16(14)5-6-21-11-29-23(28)34-21)22(33)31-19-8-18(24(25,26)27)9-20(10-19)32-12-15(2)30-13-32/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33)/p+1.
What are the key properties of [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium?
[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium has a molecular weight of 482.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylbenzoyl]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 143579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).