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

C13H21N3O2S — CID 78955069

IUPAC2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc(CN2CCC[C@H]2CO)cs1
InChIInChI=1S/C13H21N3O2S/c1-15(2)13(18)6-12-14-10(9-19-12)7-16-5-3-4-11(16)8-17/h9,11,17H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyTWRQIWLBZPWQJK-NSHDSACASA-N
MW283.40 g/mol
LogP0.73
Rot. Bonds5

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

2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide (PubChem CID 78955069) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
PubChem CID78955069
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc(CN2CCC[C@H]2CO)cs1
InChIInChI=1S/C13H21N3O2S/c1-15(2)13(18)6-12-14-10(9-19-12)7-16-5-3-4-11(16)8-17/h9,11,17H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyTWRQIWLBZPWQJK-NSHDSACASA-N
XLogP0.73
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95611603
N,N-dimethyl-2-[4-[[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95327721
2-[4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 111495984
2-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 79410604
3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 111487689
[1-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 126981102
[(2S)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 130552786
2-[4-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 94340607
2-[4-[(4-formylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 62655183
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63583136
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79545913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide (CID 78955069) is 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nc(CN2CCC[C@H]2CO)cs1.
What is the InChIKey of 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The InChIKey is TWRQIWLBZPWQJK-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15(2)13(18)6-12-14-10(9-19-12)7-16-5-3-4-11(16)8-17/h9,11,17H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide has a molecular weight of 283.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 78955069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).