[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C24H21FN4O4S — CID 34775628

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CCc3nc(-c4ccc(F)cc4)no3)cs2)cc1
InChIInChI=1S/C24H21FN4O4S/c1-15-2-8-18(9-3-15)26-20(30)12-22-27-19(14-34-22)13-32-23(31)11-10-21-28-24(29-33-21)16-4-6-17(25)7-5-16/h2-9,14H,10-13H2,1H3,(H,26,30)
InChIKeyUCDHWQSQWMHLCR-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.50
Rot. Bonds9

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 34775628) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID34775628
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CCc3nc(-c4ccc(F)cc4)no3)cs2)cc1
InChIInChI=1S/C24H21FN4O4S/c1-15-2-8-18(9-3-15)26-20(30)12-22-27-19(14-34-22)13-32-23(31)11-10-21-28-24(29-33-21)16-4-6-17(25)7-5-16/h2-9,14H,10-13H2,1H3,(H,26,30)
InChIKeyUCDHWQSQWMHLCR-UHFFFAOYSA-N
XLogP4.50
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 33080315
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27202394
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 4831892
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
CID 55407391
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 38931913
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 34775628) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)CCc3nc(-c4ccc(F)cc4)no3)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is UCDHWQSQWMHLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-15-2-8-18(9-3-15)26-20(30)12-22-27-19(14-34-22)13-32-23(31)11-10-21-28-24(29-33-21)16-4-6-17(25)7-5-16/h2-9,14H,10-13H2,1H3,(H,26,30).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 480.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 34775628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).