1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C11H16N2O2S — CID 66261830

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H]2CO)cs1
InChIInChI=1S/C11H16N2O2S/c1-8-12-9(7-16-8)5-11(15)13-4-2-3-10(13)6-14/h7,10,14H,2-6H2,1H3/t10-/m0/s1
InChIKeyGETAXIVAFVVFNR-JTQLQIEISA-N
MW240.33 g/mol
LogP0.98
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 66261830) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID66261830
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H]2CO)cs1
InChIInChI=1S/C11H16N2O2S/c1-8-12-9(7-16-8)5-11(15)13-4-2-3-10(13)6-14/h7,10,14H,2-6H2,1H3/t10-/m0/s1
InChIKeyGETAXIVAFVVFNR-JTQLQIEISA-N
XLogP0.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methanol
CID 70741487
N-(2-methoxyethyl)-N-(3-methoxypropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60538070
N-{2-[2-(Hydroxymethyl)piperidin-1-YL]ethyl}-2-(2-methyl-1,3-thiazol-4-YL)acetamide
CID 72861292
2-(2-Methyl-1,3-thiazol-4-yl)-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 86768657
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
CID 138014978
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 107483015
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(2-methyl-1,3-thiazol-4-YL)ethanone
CID 110108501
N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113339810
1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone
CID 136584846
1-[2-[2-(3,3,3-Trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 167908568
((2S)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-2-yl)methanol
CID 46991058
1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355516

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 66261830) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC[C@H]2CO)cs1.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is GETAXIVAFVVFNR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8-12-9(7-16-8)5-11(15)13-4-2-3-10(13)6-14/h7,10,14H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 240.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 66261830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).