methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

C18H21N3O4S — CID 46432778

IUPACmethyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H21N3O4S/c1-11-4-6-13(7-5-11)15(19-12(2)22)9-16(23)21-18-20-14(10-26-18)8-17(24)25-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeySMPXSLJVJRDHLR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.37
Rot. Bonds7

About methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 46432778) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID46432778
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H21N3O4S/c1-11-4-6-13(7-5-11)15(19-12(2)22)9-16(23)21-18-20-14(10-26-18)8-17(24)25-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeySMPXSLJVJRDHLR-UHFFFAOYSA-N
XLogP2.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate 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

methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 38987354
3-acetamido-3-(4-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 51315681
3-acetamido-3-(4-methoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 134011351
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
propan-2-yl 3-(4-methylphenyl)-3-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoate
CID 55649375
ethyl 2-[2-[(4-amino-3-methoxybutanoyl)amino]-1,3-thiazol-4-yl]acetate;hydrochloride
CID 120586454
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623058
methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7818110
methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
(3S)-3-acetamido-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 29482131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 46432778) is methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)n1.
What is the InChIKey of methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SMPXSLJVJRDHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-4-6-13(7-5-11)15(19-12(2)22)9-16(23)21-18-20-14(10-26-18)8-17(24)25-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,22)(H,20,21,23).
What are the key properties of methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46432778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).