2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

C21H22FN5O2S — CID 56968093

IUPAC2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(/C=C/c2c(C)nnn2-c2ccc(F)cc2)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H22FN5O2S/c1-13-18(27(26-25-13)17-5-3-15(22)4-6-17)7-8-19-23-14(2)20(30-19)21(28)24-16-9-11-29-12-10-16/h3-8,16H,9-12H2,1-2H3,(H,24,28)/b8-7+
InChIKeyOSWWCYMRVZFEJV-BQYQJAHWSA-N
MW427.51 g/mol
LogP3.56
Rot. Bonds5

About 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 56968093) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID56968093
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(/C=C/c2c(C)nnn2-c2ccc(F)cc2)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H22FN5O2S/c1-13-18(27(26-25-13)17-5-3-15(22)4-6-17)7-8-19-23-14(2)20(30-19)21(28)24-16-9-11-29-12-10-16/h3-8,16H,9-12H2,1-2H3,(H,24,28)/b8-7+
InChIKeyOSWWCYMRVZFEJV-BQYQJAHWSA-N
XLogP3.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{(E)-2-[3-(4-Fluoro-phenyl)-5-methyl-3H-[1,2,3]triazol-4-yl]-vinyl}-4-methyl-thiazole-5-carboxylic acid isopropylamide
CID 57329856
2-{(E)-2-[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-vinyl}-4-methyl-thiazole-5-carboxylic acid (tetrahydro-pyran-4-yl)-amide
CID 57329857
2-{(E)-2-[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-vinyl}-4-methyl-thiazole-5-carboxylic acid isopropylamide
CID 57329858
4-Methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yl-3H-[1,2,3]triazol-4-yl)-vinyl]-thiazole-5-carboxylic acid (tetrahydro-pyran-4-yl)-amide
CID 57329924
ethyl 4-(2-(1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methylthiazole-5-carboxamido)piperidine-1-carboxylate
CID 45501366
2-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 45500335
2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methyl-N-pentylthiazole-5-carboxamide
CID 45500336
(2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methylthiazol-5-yl)(4-phenylpiperazin-1-yl)methanone
CID 45500337
2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methyl-N-(thiophen-2-ylmethyl)thiazole-5-carboxamide
CID 45500341
N-cyclopentyl-2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methylthiazole-5-carboxamide
CID 45500342
(4-benzylpiperazin-1-yl)(2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-methylthiazol-5-yl)methanone
CID 45500343
2-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isobutyl-4-methylthiazole-5-carboxamide
CID 45500347

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (CID 56968093) is 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(/C=C/c2c(C)nnn2-c2ccc(F)cc2)sc1C(=O)NC1CCOCC1.
What is the InChIKey of 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is OSWWCYMRVZFEJV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-18(27(26-25-13)17-5-3-15(22)4-6-17)7-8-19-23-14(2)20(30-19)21(28)24-16-9-11-29-12-10-16/h3-8,16H,9-12H2,1-2H3,(H,24,28)/b8-7+.
What are the key properties of 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(4-fluorophenyl)-5-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56968093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).