4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid

C18H22N2O3S — CID 119184527

IUPAC4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCc1nc(C)c(C(C)N(C)C(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C18H22N2O3S/c1-11-17(24-13(3)19-11)12(2)20(4)16(21)10-7-14-5-8-15(9-6-14)18(22)23/h5-6,8-9,12H,7,10H2,1-4H3,(H,22,23)
InChIKeyMWSGLRZLHVGKDK-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.61
Rot. Bonds6

About 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid

4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119184527) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
PubChem CID119184527
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCc1nc(C)c(C(C)N(C)C(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C18H22N2O3S/c1-11-17(24-13(3)19-11)12(2)20(4)16(21)10-7-14-5-8-15(9-6-14)18(22)23/h5-6,8-9,12H,7,10H2,1-4H3,(H,22,23)
InChIKeyMWSGLRZLHVGKDK-UHFFFAOYSA-N
XLogP3.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic 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

4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 120551430
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 56782362
4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119180616
3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylbutanamide
CID 119881810
3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
CID 122029038
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 56782372
4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119187314
6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylpyridine-3-carboxamide
CID 56803309
4-amino-N-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 119893005
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methyl-2-quinolin-8-ylacetamide
CID 138038549
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838629
3-(2-aminophenyl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylpropanamide
CID 120613336

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid (CID 119184527) is 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid is Cc1nc(C)c(C(C)N(C)C(=O)CCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is MWSGLRZLHVGKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-17(24-13(3)19-11)12(2)20(4)16(21)10-7-14-5-8-15(9-6-14)18(22)23/h5-6,8-9,12H,7,10H2,1-4H3,(H,22,23).
What are the key properties of 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).