2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate

C25H27FN6O2S — CID 91347393

IUPAC2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2nn3c(-c4ccncc4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C25H27FN6O2S/c1-4-25(2,3)34-24(33)31-15-13-30(14-16-31)23-29-32-21(18-9-11-27-12-10-18)20(28-22(32)35-23)17-5-7-19(26)8-6-17/h5-12H,4,13-16H2,1-3H3
InChIKeyFDQUZIPRLVSHHO-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.11
Rot. Bonds5

About 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate

2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate (PubChem CID 91347393) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
PubChem CID91347393
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2nn3c(-c4ccncc4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C25H27FN6O2S/c1-4-25(2,3)34-24(33)31-15-13-30(14-16-31)23-29-32-21(18-9-11-27-12-10-18)20(28-22(32)35-23)17-5-7-19(26)8-6-17/h5-12H,4,13-16H2,1-3H3
InChIKeyFDQUZIPRLVSHHO-UHFFFAOYSA-N
XLogP5.11
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate (CID 91347393) is 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate is CCC(C)(C)OC(=O)N1CCN(c2nn3c(-c4ccncc4)c(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is FDQUZIPRLVSHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-4-25(2,3)34-24(33)31-15-13-30(14-16-31)23-29-32-21(18-9-11-27-12-10-18)20(28-22(32)35-23)17-5-7-19(26)8-6-17/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91347393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).