ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate

C21H25FN4O3S — CID 163690642

IUPACethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(C)Oc2nn3cc(-c4ccc(C)cc4F)nc3s2)CC1
InChIInChI=1S/C21H25FN4O3S/c1-4-28-21(27)25-9-7-15(8-10-25)14(3)29-20-24-26-12-18(23-19(26)30-20)16-6-5-13(2)11-17(16)22/h5-6,11-12,14-15H,4,7-10H2,1-3H3
InChIKeyJSRLMRKENXUSIE-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.54
Rot. Bonds5

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

ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 163690642) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID163690642
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Nameethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(C)Oc2nn3cc(-c4ccc(C)cc4F)nc3s2)CC1
InChIInChI=1S/C21H25FN4O3S/c1-4-28-21(27)25-9-7-15(8-10-25)14(3)29-20-24-26-12-18(23-19(26)30-20)16-6-5-13(2)11-17(16)22/h5-6,11-12,14-15H,4,7-10H2,1-3H3
InChIKeyJSRLMRKENXUSIE-UHFFFAOYSA-N
XLogP4.54
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate (CID 163690642) is ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(C)Oc2nn3cc(-c4ccc(C)cc4F)nc3s2)CC1.
What is the InChIKey of ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is JSRLMRKENXUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-4-28-21(27)25-9-7-15(8-10-25)14(3)29-20-24-26-12-18(23-19(26)30-20)16-6-5-13(2)11-17(16)22/h5-6,11-12,14-15H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate?
ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[6-(2-fluoro-4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163690642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).