1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C14H21N3O3S — CID 63720953

IUPAC1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(C)NC(=O)N2CC(C)C(C(=O)O)C2)s1
InChIInChI=1S/C14H21N3O3S/c1-7-5-17(6-11(7)13(18)19)14(20)16-9(3)12-8(2)15-10(4)21-12/h7,9,11H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyVIONILJBRNJUHO-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.18
Rot. Bonds3

About 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720953) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720953
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(C)NC(=O)N2CC(C)C(C(=O)O)C2)s1
InChIInChI=1S/C14H21N3O3S/c1-7-5-17(6-11(7)13(18)19)14(20)16-9(3)12-8(2)15-10(4)21-12/h7,9,11H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyVIONILJBRNJUHO-UHFFFAOYSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic 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 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720953) is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1nc(C)c(C(C)NC(=O)N2CC(C)C(C(=O)O)C2)s1.
What is the InChIKey of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VIONILJBRNJUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-7-5-17(6-11(7)13(18)19)14(20)16-9(3)12-8(2)15-10(4)21-12/h7,9,11H,5-6H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).