2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid

C21H25FN4O5S2 — CID 137489432

IUPAC2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESCCC1CC(C(C)Oc2nn3cc(-c4ccc(S(C)(=O)=O)cc4F)nc3s2)CCN1C(=O)O
InChIInChI=1S/C21H25FN4O5S2/c1-4-14-9-13(7-8-25(14)21(27)28)12(2)31-20-24-26-11-18(23-19(26)32-20)16-6-5-15(10-17(16)22)33(3,29)30/h5-6,10-14H,4,7-9H2,1-3H3,(H,27,28)
InChIKeySXUYJHGGFOPPHF-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.94
Rot. Bonds6

About 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid

2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid (PubChem CID 137489432) has the molecular formula C21H25FN4O5S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid
PubChem CID137489432
Molecular FormulaC21H25FN4O5S2
Molecular Weight496.59 g/mol
Exact Mass496.13
IUPAC Name2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESCCC1CC(C(C)Oc2nn3cc(-c4ccc(S(C)(=O)=O)cc4F)nc3s2)CCN1C(=O)O
InChIInChI=1S/C21H25FN4O5S2/c1-4-14-9-13(7-8-25(14)21(27)28)12(2)31-20-24-26-11-18(23-19(26)32-20)16-6-5-15(10-17(16)22)33(3,29)30/h5-6,10-14H,4,7-9H2,1-3H3,(H,27,28)
InChIKeySXUYJHGGFOPPHF-UHFFFAOYSA-N
XLogP3.94
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 131984585
ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
CID 163690642
tert-butyl 4-[2-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
CID 131988162
6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 131999156
2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 131984580
5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 137489422
propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 24995896
4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 122444178
4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 122444185
propan-2-yl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985275
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 159532527

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid (CID 137489432) is 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid is CCC1CC(C(C)Oc2nn3cc(-c4ccc(S(C)(=O)=O)cc4F)nc3s2)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid?
The InChIKey is SXUYJHGGFOPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S2/c1-4-14-9-13(7-8-25(14)21(27)28)12(2)31-20-24-26-11-18(23-19(26)32-20)16-6-5-15(10-17(16)22)33(3,29)30/h5-6,10-14H,4,7-9H2,1-3H3,(H,27,28).
What are the key properties of 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid?
2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137489432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).