ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C20H18F3N5O5S — CID 168974399

IUPACethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O5S/c1-3-32-18(31)14-15(20(21,22)23)27-19(34-14)26-13(29)7-8-24-17(30)12-6-4-5-11(9-12)16-25-10(2)33-28-16/h4-6,9H,3,7-8H2,1-2H3,(H,24,30)(H,26,27,29)
InChIKeyRRSBXPRYUIWACW-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 168974399) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID168974399
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Nameethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O5S/c1-3-32-18(31)14-15(20(21,22)23)27-19(34-14)26-13(29)7-8-24-17(30)12-6-4-5-11(9-12)16-25-10(2)33-28-16/h4-6,9H,3,7-8H2,1-2H3,(H,24,30)(H,26,27,29)
InChIKeyRRSBXPRYUIWACW-UHFFFAOYSA-N
XLogP3.46
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-methylpropan-1-amine;propyl 4-methyl-2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 168974367
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-[[4-methyl-5-(1-phenylethenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 168974642
azane;N-[3-[[5-[(E)-3-methoxyprop-1-enyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 175917675
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
N-[3-[(4-cyclobutyloxy-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-oxopropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 171560049
methyl 1-methyl-3-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]pyrazole-5-carboxylate
CID 168974513
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343953
ethyl 4-methyl-2-[[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-piperidin-4-ylpropanoyl]amino]-1,3-thiazole-5-carboxylate;formic acid
CID 174051162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 168974399) is ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is RRSBXPRYUIWACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c1-3-32-18(31)14-15(20(21,22)23)27-19(34-14)26-13(29)7-8-24-17(30)12-6-4-5-11(9-12)16-25-10(2)33-28-16/h4-6,9H,3,7-8H2,1-2H3,(H,24,30)(H,26,27,29).
What are the key properties of ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).