[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C26H29N3O4S — CID 51921355

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)cs2)cc1
InChIInChI=1S/C26H29N3O4S/c1-16(2)24(29-25(31)19-7-5-6-18(4)12-19)26(32)33-14-21-15-34-23(28-21)13-22(30)27-20-10-8-17(3)9-11-20/h5-12,15-16,24H,13-14H2,1-4H3,(H,27,30)(H,29,31)/t24-/m0/s1
InChIKeyRURIWBUPOTYPQS-DEOSSOPVSA-N
MW479.60 g/mol
LogP4.44
Rot. Bonds9

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 51921355) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID51921355
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)cs2)cc1
InChIInChI=1S/C26H29N3O4S/c1-16(2)24(29-25(31)19-7-5-6-18(4)12-19)26(32)33-14-21-15-34-23(28-21)13-22(30)27-20-10-8-17(3)9-11-20/h5-12,15-16,24H,13-14H2,1-4H3,(H,27,30)(H,29,31)/t24-/m0/s1
InChIKeyRURIWBUPOTYPQS-DEOSSOPVSA-N
XLogP4.44
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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 (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 30046246
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927892
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[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 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4787016
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 51921355) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is RURIWBUPOTYPQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-16(2)24(29-25(31)19-7-5-6-18(4)12-19)26(32)33-14-21-15-34-23(28-21)13-22(30)27-20-10-8-17(3)9-11-20/h5-12,15-16,24H,13-14H2,1-4H3,(H,27,30)(H,29,31)/t24-/m0/s1.
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 479.60 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 51921355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).