3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid

C22H23Cl2N3O2S — CID 156849768

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccncc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c1-14(2)11-19-21(16-3-4-17(23)18(24)12-16)26-22(30-19)27(10-7-20(28)29)13-15-5-8-25-9-6-15/h3-6,8-9,12,14H,7,10-11,13H2,1-2H3,(H,28,29)
InChIKeyXBSRWWBEJRJQEW-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.19
Rot. Bonds9

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 156849768) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID156849768
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccncc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c1-14(2)11-19-21(16-3-4-17(23)18(24)12-16)26-22(30-19)27(10-7-20(28)29)13-15-5-8-25-9-6-15/h3-6,8-9,12,14H,7,10-11,13H2,1-2H3,(H,28,29)
InChIKeyXBSRWWBEJRJQEW-UHFFFAOYSA-N
XLogP6.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid (CID 156849768) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccncc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is XBSRWWBEJRJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-14(2)11-19-21(16-3-4-17(23)18(24)12-16)26-22(30-19)27(10-7-20(28)29)13-15-5-8-25-9-6-15/h3-6,8-9,12,14H,7,10-11,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 464.42 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 156849768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).