1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C17H18N2O3S — CID 119353808

IUPAC1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H18N2O3S/c20-16(19-7-6-13(10-19)17(21)22)9-14-11-23-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,21,22)
InChIKeyKRMFIRKEEOZVHI-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.21
Rot. Bonds5

About 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353808) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119353808
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H18N2O3S/c20-16(19-7-6-13(10-19)17(21)22)9-14-11-23-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,21,22)
InChIKeyKRMFIRKEEOZVHI-UHFFFAOYSA-N
XLogP2.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethanone
CID 55955491
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 82547566
2-[4-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 39944903
1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
2-(2-benzyl-1,3-thiazol-4-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 55803185
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540284
1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119353808) is 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1.
What is the InChIKey of 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KRMFIRKEEOZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(19-7-6-13(10-19)17(21)22)9-14-11-23-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,21,22).
What are the key properties of 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).