2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C13H19N3O5S2 — CID 119245167

IUPAC2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O5S2/c1-2-6-23(20,21)16-5-3-4-10(16)12(17)14-7-11-15-9(8-22-11)13(18)19/h8,10H,2-7H2,1H3,(H,14,17)(H,18,19)
InChIKeyUGFRNEKMUUBTDQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.66
Rot. Bonds7

About 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245167) has the molecular formula C13H19N3O5S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245167
Molecular FormulaC13H19N3O5S2
Molecular Weight361.45 g/mol
Exact Mass361.08
IUPAC Name2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O5S2/c1-2-6-23(20,21)16-5-3-4-10(16)12(17)14-7-11-15-9(8-22-11)13(18)19/h8,10H,2-7H2,1H3,(H,14,17)(H,18,19)
InChIKeyUGFRNEKMUUBTDQ-UHFFFAOYSA-N
XLogP0.66
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-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

Related Compounds

5-[[[(2R)-1-propylsulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129465976
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241350
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
2-[[(4-butylcyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244970
(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107833370
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
1-propylsulfonyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 134057497
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241414
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119383138

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245167) is 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CCCS(=O)(=O)N1CCCC1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UGFRNEKMUUBTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S2/c1-2-6-23(20,21)16-5-3-4-10(16)12(17)14-7-11-15-9(8-22-11)13(18)19/h8,10H,2-7H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 361.45 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).