tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate

C21H26FN5O2S — CID 90968648

IUPACtert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nn12
InChIInChI=1S/C21H26FN5O2S/c1-13-12-25(10-11-26(13)20(28)29-21(3,4)5)19-24-27-14(2)17(23-18(27)30-19)15-6-8-16(22)9-7-15/h6-9,13H,10-12H2,1-5H3
InChIKeyHGGHSIAQLSBEOI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 90968648) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID90968648
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nn12
InChIInChI=1S/C21H26FN5O2S/c1-13-12-25(10-11-26(13)20(28)29-21(3,4)5)19-24-27-14(2)17(23-18(27)30-19)15-6-8-16(22)9-7-15/h6-9,13H,10-12H2,1-5H3
InChIKeyHGGHSIAQLSBEOI-UHFFFAOYSA-N
XLogP4.35
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate (CID 90968648) is tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate is Cc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nn12.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HGGHSIAQLSBEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-13-12-25(10-11-26(13)20(28)29-21(3,4)5)19-24-27-14(2)17(23-18(27)30-19)15-6-8-16(22)9-7-15/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90968648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).