1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C19H23N3O3S — CID 119908677

IUPAC1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)Cc2nc(CN3CCCC3C(=O)O)cs2)c1
InChIInChI=1S/C19H23N3O3S/c1-12-5-6-13(2)15(8-12)21-17(23)9-18-20-14(11-26-18)10-22-7-3-4-16(22)19(24)25/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJDLVGELBJQNHFU-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.99
Rot. Bonds6

About 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119908677) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID119908677
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)Cc2nc(CN3CCCC3C(=O)O)cs2)c1
InChIInChI=1S/C19H23N3O3S/c1-12-5-6-13(2)15(8-12)21-17(23)9-18-20-14(11-26-18)10-22-7-3-4-16(22)19(24)25/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJDLVGELBJQNHFU-UHFFFAOYSA-N
XLogP2.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807716
1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441678
N-(2,5-dimethylphenyl)-2-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807365
N-(2-methylphenyl)-2-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 86976652
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
N-(2,5-dimethylphenyl)-2-[4-[[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807710
2-[4-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 78822945
2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 41105532
(2R)-1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119913941
2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2567540
2-[4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 111495984
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 43441270

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 119908677) is 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C)c(NC(=O)Cc2nc(CN3CCCC3C(=O)O)cs2)c1.
What is the InChIKey of 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JDLVGELBJQNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-5-6-13(2)15(8-12)21-17(23)9-18-20-14(11-26-18)10-22-7-3-4-16(22)19(24)25/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119908677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).