2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C26H24ClF3N6O2S — CID 129090605

IUPAC2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1
InChIInChI=1S/C26H24ClF3N6O2S/c1-4-5-9-32-20(17-7-6-8-31-12-17)10-15(2)23(37)35-16(3)25-34-14-21(39-25)24(38)36-22-11-18(26(28,29)30)19(27)13-33-22/h5-14,16H,4H2,1-3H3,(H,35,37)(H,33,36,38)/b9-5+,15-10+,32-20-
InChIKeyURPJMEBVSCHFGD-HQLZMLPGSA-N
MW577.03 g/mol
LogP6.39
Rot. Bonds9

About 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090605) has the molecular formula C26H24ClF3N6O2S and a molecular weight of 577.03 g/mol. Its IUPAC name is 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129090605
Molecular FormulaC26H24ClF3N6O2S
Molecular Weight577.03 g/mol
Exact Mass576.13
IUPAC Name2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1
InChIInChI=1S/C26H24ClF3N6O2S/c1-4-5-9-32-20(17-7-6-8-31-12-17)10-15(2)23(37)35-16(3)25-34-14-21(39-25)24(38)36-22-11-18(26(28,29)30)19(27)13-33-22/h5-14,16H,4H2,1-3H3,(H,35,37)(H,33,36,38)/b9-5+,15-10+,32-20-
InChIKeyURPJMEBVSCHFGD-HQLZMLPGSA-N
XLogP6.39
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.03
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 21911266
N-(2-chloro-6-methylphenyl)-2-[(4,6-dimethylpyridin-2-yl)amino]-1,3-thiazole-5-carboxamide
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N-alkylamide derivative 1
CID 118204326
N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980473
N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 21137599
N-(2-chloro-6-methylphenyl)-2-[[6-(2-morpholin-4-ylethylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
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CID 57867446
N-(2-aminoethyl)-5-{2-[(3-chloropyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinamide
CID 57867490
N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 11247793
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129090605) is 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1.
What is the InChIKey of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is URPJMEBVSCHFGD-HQLZMLPGSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2S/c1-4-5-9-32-20(17-7-6-8-31-12-17)10-15(2)23(37)35-16(3)25-34-14-21(39-25)24(38)36-22-11-18(26(28,29)30)19(27)13-33-22/h5-14,16H,4H2,1-3H3,(H,35,37)(H,33,36,38)/b9-5+,15-10+,32-20-.
What are the key properties of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 577.03 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-2-methyl-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).