3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C15H20N2O3S — CID 63791131

IUPAC3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C15H20N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,8-9,16H2,1H3,(H,19,20)
InChIKeyPOMNWECVGAPLPL-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.91
Rot. Bonds5

About 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791131) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791131
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C15H20N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,8-9,16H2,1H3,(H,19,20)
InChIKeyPOMNWECVGAPLPL-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792222
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792748
3-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792926
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
3-(3-methylfuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55237071
3-(6-chloropyridine-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792745

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63791131) is 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)c1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is POMNWECVGAPLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,8-9,16H2,1H3,(H,19,20).
What are the key properties of 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).