2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid

C17H21N3O3S — CID 119913071

IUPAC2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)Cc2nc(CN(C)C(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-4-6-13(7-5-11)18-15(21)8-16-19-14(10-24-16)9-20(3)12(2)17(22)23/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyKVHBXFFYHLEBOQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.54
Rot. Bonds7

About 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid

2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid (PubChem CID 119913071) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
PubChem CID119913071
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)Cc2nc(CN(C)C(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-4-6-13(7-5-11)18-15(21)8-16-19-14(10-24-16)9-20(3)12(2)17(22)23/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyKVHBXFFYHLEBOQ-UHFFFAOYSA-N
XLogP2.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid 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-[4-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78787788
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 62637791
2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78788127
N-(4-methylphenyl)-2-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78845857
N-(4-methylphenyl)-2-[4-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78788068
2-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496598
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
2-[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8780612
2-[4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9169453
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
2-[4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78826317
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid (CID 119913071) is 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid is Cc1ccc(NC(=O)Cc2nc(CN(C)C(C)C(=O)O)cs2)cc1.
What is the InChIKey of 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The InChIKey is KVHBXFFYHLEBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-4-6-13(7-5-11)18-15(21)8-16-19-14(10-24-16)9-20(3)12(2)17(22)23/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 119913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).