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

C20H21FN4O3S — CID 3245611

IUPACethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIInChI=1S/C20H21FN4O3S/c1-3-28-20(27)24-10-8-23(9-11-24)18(26)17-13(2)25-12-16(22-19(25)29-17)14-4-6-15(21)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPYOMUPAJOCDLDW-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.42
Rot. Bonds3

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

ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 3245611) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate
PubChem CID3245611
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Nameethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIInChI=1S/C20H21FN4O3S/c1-3-28-20(27)24-10-8-23(9-11-24)18(26)17-13(2)25-12-16(22-19(25)29-17)14-4-6-15(21)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPYOMUPAJOCDLDW-UHFFFAOYSA-N
XLogP3.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate (CID 3245611) is ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1.
What is the InChIKey of ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is PYOMUPAJOCDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-28-20(27)24-10-8-23(9-11-24)18(26)17-13(2)25-12-16(22-19(25)29-17)14-4-6-15(21)7-5-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3245611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).