[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C24H23N3O5S — CID 30548395

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CCCn3c(=O)oc4ccccc43)cs2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-8-10-17(11-9-16)25-21(28)13-22-26-18(15-33-22)14-31-23(29)7-4-12-27-19-5-2-3-6-20(19)32-24(27)30/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,28)
InChIKeyJZKQJAUDDGLGGS-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.06
Rot. Bonds9

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 30548395) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID30548395
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CCCn3c(=O)oc4ccccc43)cs2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-8-10-17(11-9-16)25-21(28)13-22-26-18(15-33-22)14-31-23(29)7-4-12-27-19-5-2-3-6-20(19)32-24(27)30/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,28)
InChIKeyJZKQJAUDDGLGGS-UHFFFAOYSA-N
XLogP4.06
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.06
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-acetamido-1,3-thiazol-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9396693
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 33080315
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylindole-3-carboxylate
CID 24523010
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 30046246
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250658
ethyl 4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzoate
CID 4805932
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727764
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30992566

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 30548395) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)CCCn3c(=O)oc4ccccc43)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is JZKQJAUDDGLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-8-10-17(11-9-16)25-21(28)13-22-26-18(15-33-22)14-31-23(29)7-4-12-27-19-5-2-3-6-20(19)32-24(27)30/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,28).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 465.53 g/mol, XLogP of 4.06, 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 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 30548395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).