ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

C21H24N4O4S — CID 55667835

IUPACethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2nc(C(C)(C)C)no2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4O4S/c1-5-28-18(27)17-16(13-9-7-6-8-10-13)24-20(30-17)22-14(26)11-12-15-23-19(25-29-15)21(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,22,24,26)
InChIKeyXVSUZVRIQUQKPI-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.24
Rot. Bonds7

About ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 55667835) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID55667835
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2nc(C(C)(C)C)no2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4O4S/c1-5-28-18(27)17-16(13-9-7-6-8-10-13)24-20(30-17)22-14(26)11-12-15-23-19(25-29-15)21(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,22,24,26)
InChIKeyXVSUZVRIQUQKPI-UHFFFAOYSA-N
XLogP4.24
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[3-(2,3-dimethoxyphenyl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18275825
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoylamino]-1,3-thiazole-4-carboxylate
CID 55667243
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41323784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 55667835) is ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCc2nc(C(C)(C)C)no2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is XVSUZVRIQUQKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-28-18(27)17-16(13-9-7-6-8-10-13)24-20(30-17)22-14(26)11-12-15-23-19(25-29-15)21(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,22,24,26).
What are the key properties of ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55667835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).