N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide

C18H17F4N5O2S — CID 123197683

IUPACN-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCCOc1cc(NC(=O)c2c(C)nsc2NC2=NCC(C(F)(F)F)N=C2)ccc1F
InChIInChI=1S/C18H17F4N5O2S/c1-3-29-12-6-10(4-5-11(12)19)25-16(28)15-9(2)27-30-17(15)26-14-8-23-13(7-24-14)18(20,21)22/h4-6,8,13H,3,7H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyXJBTYBVKHONJSP-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.07
Rot. Bonds5

About N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide

N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 123197683) has the molecular formula C18H17F4N5O2S and a molecular weight of 443.43 g/mol. Its IUPAC name is N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID123197683
Molecular FormulaC18H17F4N5O2S
Molecular Weight443.43 g/mol
Exact Mass443.10
IUPAC NameN-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCCOc1cc(NC(=O)c2c(C)nsc2NC2=NCC(C(F)(F)F)N=C2)ccc1F
InChIInChI=1S/C18H17F4N5O2S/c1-3-29-12-6-10(4-5-11(12)19)25-16(28)15-9(2)27-30-17(15)26-14-8-23-13(7-24-14)18(20,21)22/h4-6,8,13H,3,7H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyXJBTYBVKHONJSP-UHFFFAOYSA-N
XLogP4.07
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123156610
N-[6-(2-hydroxyethoxy)-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123192734
N-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123942464
3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide
CID 123745880
N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123292230
N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118284952
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 114841042
(3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
CID 118278651
N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118284782
N-(3,4-difluorophenyl)-5-[[6-[2-(dimethylamino)ethyl]pyrazin-2-yl]amino]-3-methyl-1,2-thiazole-4-carboxamide
CID 118279404
N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118285017
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397206

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (CID 123197683) is N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide is CCOc1cc(NC(=O)c2c(C)nsc2NC2=NCC(C(F)(F)F)N=C2)ccc1F.
What is the InChIKey of N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is XJBTYBVKHONJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O2S/c1-3-29-12-6-10(4-5-11(12)19)25-16(28)15-9(2)27-30-17(15)26-14-8-23-13(7-24-14)18(20,21)22/h4-6,8,13H,3,7H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-fluorophenyl)-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 123197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).