[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide

C34H36F4N6O2S — CID 155697885

IUPAC[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide
SMILESC=C(c1ccccc1)c1cccc(F)c1NC(=O)CCCC.[H]/N=C(\O/C(N)=C/CC)c1nc(C(F)(F)F)sc1-c1cnc(CC)nc1
InChIInChI=1S/C19H20FNO.C15H16F3N5OS/c1-3-4-13-18(22)21-19-16(11-8-12-17(19)20)14(2)15-9-6-5-7-10-15;1-3-5-9(19)24-13(20)11-12(25-14(23-11)15(16,17)18)8-6-21-10(4-2)22-7-8/h5-12H,2-4,13H2,1H3,(H,21,22);5-7,20H,3-4,19H2,1-2H3/b;9-5+,20-13-
InChIKeyUXQAZGVKBPPLTJ-PLBGEPMQSA-N
MW668.76 g/mol
LogP8.75
Rot. Bonds11

About [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide

[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide (PubChem CID 155697885) has the molecular formula C34H36F4N6O2S and a molecular weight of 668.76 g/mol. Its IUPAC name is [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide.

Molecular Properties

Compound Name[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide
PubChem CID155697885
Molecular FormulaC34H36F4N6O2S
Molecular Weight668.76 g/mol
Exact Mass668.26
IUPAC Name[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide
SMILESC=C(c1ccccc1)c1cccc(F)c1NC(=O)CCCC.[H]/N=C(\O/C(N)=C/CC)c1nc(C(F)(F)F)sc1-c1cnc(CC)nc1
InChIInChI=1S/C19H20FNO.C15H16F3N5OS/c1-3-4-13-18(22)21-19-16(11-8-12-17(19)20)14(2)15-9-6-5-7-10-15;1-3-5-9(19)24-13(20)11-12(25-14(23-11)15(16,17)18)8-6-21-10(4-2)22-7-8/h5-12H,2-4,13H2,1H3,(H,21,22);5-7,20H,3-4,19H2,1-2H3/b;9-5+,20-13-
InChIKeyUXQAZGVKBPPLTJ-PLBGEPMQSA-N
XLogP8.75
TPSA126.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(N-methylanilino)-2-pyridinyl]pentanamide
CID 113031639
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238
N-(6-fluoro-2-pyridinyl)pentanamide
CID 104820722
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2,6-difluorophenyl)docosa-4,7,10,13,16,19-hexaenamide
CID 100984282
4-amino-N-butyl-2-phenylpyrimidine-5-carboxamide
CID 83567065
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid
CID 167131399
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
N-(2-fluorophenyl)hexanamide
CID 3481165
4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid
CID 143157170
N-[4-ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]pentanamide
CID 50755301
N-[2-(1-amino-3-hydroxyprop-1-enyl)phenyl]pentanamide
CID 167063045

Frequently Asked Questions

What is the IUPAC name of [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide?
The IUPAC name of [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide (CID 155697885) is [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide.
What is the SMILES notation for [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide?
The canonical SMILES for [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide is C=C(c1ccccc1)c1cccc(F)c1NC(=O)CCCC.[H]/N=C(\O/C(N)=C/CC)c1nc(C(F)(F)F)sc1-c1cnc(CC)nc1.
What is the InChIKey of [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide?
The InChIKey is UXQAZGVKBPPLTJ-PLBGEPMQSA-N. The full InChI is InChI=1S/C19H20FNO.C15H16F3N5OS/c1-3-4-13-18(22)21-19-16(11-8-12-17(19)20)14(2)15-9-6-5-7-10-15;1-3-5-9(19)24-13(20)11-12(25-14(23-11)15(16,17)18)8-6-21-10(4-2)22-7-8/h5-12H,2-4,13H2,1H3,(H,21,22);5-7,20H,3-4,19H2,1-2H3/b;9-5+,20-13-.
What are the key properties of [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide?
[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide has a molecular weight of 668.76 g/mol, XLogP of 8.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide is sourced from PubChem (CID 155697885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).