2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C25H28N2O2S — CID 141124887

IUPAC2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(-c2csc(C(N)(c3ccccc3C(=O)O)C3CCCC3)n2)cc1
InChIInChI=1S/C25H28N2O2S/c1-16(2)17-11-13-18(14-12-17)22-15-30-24(27-22)25(26,19-7-3-4-8-19)21-10-6-5-9-20(21)23(28)29/h5-6,9-16,19H,3-4,7-8,26H2,1-2H3,(H,28,29)
InChIKeyPMAZLSHMNJUZQG-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.02
Rot. Bonds6

About 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 141124887) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID141124887
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(-c2csc(C(N)(c3ccccc3C(=O)O)C3CCCC3)n2)cc1
InChIInChI=1S/C25H28N2O2S/c1-16(2)17-11-13-18(14-12-17)22-15-30-24(27-22)25(26,19-7-3-4-8-19)21-10-6-5-9-20(21)23(28)29/h5-6,9-16,19H,3-4,7-8,26H2,1-2H3,(H,28,29)
InChIKeyPMAZLSHMNJUZQG-UHFFFAOYSA-N
XLogP6.02
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]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

3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 11676739
2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
CID 174500943
2-methyl-2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097202
(1R,2R,3R,4S)-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223499
2-methylsulfanyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8610272
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 61336472
2-amino-1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116966807
2-(2-oxopyrrolidin-1-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanamide
CID 134702730
2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
CID 91450123
6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5258869
O-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]hydroxylamine
CID 10789082

Frequently Asked Questions

What is the IUPAC name of 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 141124887) is 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is CC(C)c1ccc(-c2csc(C(N)(c3ccccc3C(=O)O)C3CCCC3)n2)cc1.
What is the InChIKey of 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is PMAZLSHMNJUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-16(2)17-11-13-18(14-12-17)22-15-30-24(27-22)25(26,19-7-3-4-8-19)21-10-6-5-9-20(21)23(28)29/h5-6,9-16,19H,3-4,7-8,26H2,1-2H3,(H,28,29).
What are the key properties of 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 420.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-cyclopentyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 141124887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).