ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate

C21H22FN3O3S — CID 3242214

IUPACethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20(27)15-5-4-10-24(11-15)19(26)18-13(2)25-12-17(23-21(25)29-18)14-6-8-16(22)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyVDZBXDOFLWQBOE-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.93
Rot. Bonds4

About ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate (PubChem CID 3242214) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
PubChem CID3242214
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Nameethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20(27)15-5-4-10-24(11-15)19(26)18-13(2)25-12-17(23-21(25)29-18)14-6-8-16(22)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyVDZBXDOFLWQBOE-UHFFFAOYSA-N
XLogP3.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate (CID 3242214) is ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1.
What is the InChIKey of ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is VDZBXDOFLWQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-28-20(27)15-5-4-10-24(11-15)19(26)18-13(2)25-12-17(23-21(25)29-18)14-6-8-16(22)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3242214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).