3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C43H31F6N9O2S2 — CID 160684478

IUPAC3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(N)s1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H18F3N5OS.C19H13F3N4OS/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;1-11-2-3-13(8-12(11)4-5-15-10-25-18(23)28-15)17(27)26-16-9-14(6-7-24-16)19(20,21)22/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33);2-3,6-10H,1H3,(H2,23,25)(H,24,26,27)
InChIKeyROOQFICHUHHUGO-UHFFFAOYSA-N
MW883.90 g/mol
LogP9.30
Rot. Bonds5

About 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 160684478) has the molecular formula C43H31F6N9O2S2 and a molecular weight of 883.90 g/mol. Its IUPAC name is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID160684478
Molecular FormulaC43H31F6N9O2S2
Molecular Weight883.90 g/mol
Exact Mass883.19
IUPAC Name3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(N)s1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H18F3N5OS.C19H13F3N4OS/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;1-11-2-3-13(8-12(11)4-5-15-10-25-18(23)28-15)17(27)26-16-9-14(6-7-24-16)19(20,21)22/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33);2-3,6-10H,1H3,(H2,23,25)(H,24,26,27)
InChIKeyROOQFICHUHHUGO-UHFFFAOYSA-N
XLogP9.30
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.90
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-{3-[4-(1-pyrrolidinylmethyl)-1H-imidazol-1-yl]-5-(trifluoromethyl)phenyl}-benzamide
CID 24826733
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-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
2,6-difluoro-N-[3-[5-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 49830407
N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54585892
N-(2-(4-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-ylamino)ethyl)-3-(trifluoromethyl)-5-(4-methyl-1H-imidazol-1-yl)benzamide
CID 60147939
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11585035
2-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 11599920

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 160684478) is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(N)s1.Cc1cn(-c2cc(NC(=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-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ROOQFICHUHHUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5OS.C19H13F3N4OS/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;1-11-2-3-13(8-12(11)4-5-15-10-25-18(23)28-15)17(27)26-16-9-14(6-7-24-16)19(20,21)22/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33);2-3,6-10H,1H3,(H2,23,25)(H,24,26,27).
What are the key properties of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 883.90 g/mol, XLogP of 9.30, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 160684478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).