3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

C17H20N2O2S — CID 86917277

IUPAC3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-13-12-22-17(21)19(13)11-16(20)18-9-5-8-15(18)10-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
InChIKeyKCIAEVKJNFCSDR-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.45
Rot. Bonds4

About 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 86917277) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID86917277
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-13-12-22-17(21)19(13)11-16(20)18-9-5-8-15(18)10-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
InChIKeyKCIAEVKJNFCSDR-UHFFFAOYSA-N
XLogP2.45
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperidin-2-yl]acetate
CID 61010841
1-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43171077
4-methyl-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 24670296
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 27757416
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
1-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124609289
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (CID 86917277) is 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CC(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is KCIAEVKJNFCSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-12-22-17(21)19(13)11-16(20)18-9-5-8-15(18)10-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3.
What are the key properties of 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 86917277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).