2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone

C17H20N2O3S — CID 110159728

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)s1
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-12(2)18-11)8-17(21)19-9-14(20)15(10-19)22-13-6-4-3-5-7-13/h3-7,14-15,20H,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyXGJGSQSJLLENIU-HUUCEWRRSA-N
MW332.43 g/mol
LogP1.95
Rot. Bonds4

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone (PubChem CID 110159728) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
PubChem CID110159728
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)s1
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-12(2)18-11)8-17(21)19-9-14(20)15(10-19)22-13-6-4-3-5-7-13/h3-7,14-15,20H,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyXGJGSQSJLLENIU-HUUCEWRRSA-N
XLogP1.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 72889611
2-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110158922
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782204
2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110159734
2-(2-ethylimidazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110147062
2-[[(6S)-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26143561
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110328771
3-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110158923
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427355
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 110651148
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42287191

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone (CID 110159728) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone is Cc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The InChIKey is XGJGSQSJLLENIU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-16(23-12(2)18-11)8-17(21)19-9-14(20)15(10-19)22-13-6-4-3-5-7-13/h3-7,14-15,20H,8-10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone has a molecular weight of 332.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110159728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).