[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C26H22FN3O4S — CID 16619561

IUPAC[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H22FN3O4S/c1-2-33-24-21(9-6-14-28-24)25(32)34-16-23(31)30(15-18-7-4-3-5-8-18)26-29-22(17-35-26)19-10-12-20(27)13-11-19/h3-14,17H,2,15-16H2,1H3
InChIKeyPYNWJIKPQIAGSO-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.13
Rot. Bonds9

About [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 16619561) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID16619561
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H22FN3O4S/c1-2-33-24-21(9-6-14-28-24)25(32)34-16-23(31)30(15-18-7-4-3-5-8-18)26-29-22(17-35-26)19-10-12-20(27)13-11-19/h3-14,17H,2,15-16H2,1H3
InChIKeyPYNWJIKPQIAGSO-UHFFFAOYSA-N
XLogP5.13
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] propanoate
CID 18230833
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
CID 112819061
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 25316258
[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2463752
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524347
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3991701
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
CID 56500554
N-benzyl-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1175892
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 39991108
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 16619561) is [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is PYNWJIKPQIAGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-2-33-24-21(9-6-14-28-24)25(32)34-16-23(31)30(15-18-7-4-3-5-8-18)26-29-22(17-35-26)19-10-12-20(27)13-11-19/h3-14,17H,2,15-16H2,1H3.
What are the key properties of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 16619561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).