2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C19H21N3O4S — CID 119245364

IUPAC2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)NCc3nc(C(=O)O)cs3)C2=O)cc1
InChIInChI=1S/C19H21N3O4S/c1-11(2)12-3-5-13(6-4-12)22-8-7-14(18(22)24)17(23)20-9-16-21-15(10-27-16)19(25)26/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyHZSBXKYNGCGBRT-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.63
Rot. Bonds6

About 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245364) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245364
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)NCc3nc(C(=O)O)cs3)C2=O)cc1
InChIInChI=1S/C19H21N3O4S/c1-11(2)12-3-5-13(6-4-12)22-8-7-14(18(22)24)17(23)20-9-16-21-15(10-27-16)19(25)26/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyHZSBXKYNGCGBRT-UHFFFAOYSA-N
XLogP2.63
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
N-(3-aminopropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119409081
2-[[[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244731
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
N-(2-hydroxypropyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 110902995
N-(4-fluorophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46048508
(3R)-1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93059075
1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46048881
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
N-(2-aminophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 119422849

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245364) is 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)c1ccc(N2CCC(C(=O)NCc3nc(C(=O)O)cs3)C2=O)cc1.
What is the InChIKey of 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HZSBXKYNGCGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11(2)12-3-5-13(6-4-12)22-8-7-14(18(22)24)17(23)20-9-16-21-15(10-27-16)19(25)26/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).