3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid

C17H21N3O2S — CID 82162027

IUPAC3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)sc1CCC(=O)O
InChIInChI=1S/C17H21N3O2S/c1-12-15(8-9-16(21)22)23-17(18-12)19-13-4-6-14(7-5-13)20-10-2-3-11-20/h4-7H,2-3,8-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyLCVXYRKBFGLWOP-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.81
Rot. Bonds6

About 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid

3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82162027) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82162027
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)sc1CCC(=O)O
InChIInChI=1S/C17H21N3O2S/c1-12-15(8-9-16(21)22)23-17(18-12)19-13-4-6-14(7-5-13)20-10-2-3-11-20/h4-7H,2-3,8-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyLCVXYRKBFGLWOP-UHFFFAOYSA-N
XLogP3.81
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]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

3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110328814
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid (CID 82162027) is 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Nc2ccc(N3CCCC3)cc2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LCVXYRKBFGLWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-15(8-9-16(21)22)23-17(18-12)19-13-4-6-14(7-5-13)20-10-2-3-11-20/h4-7H,2-3,8-11H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82162027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).