tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate

C23H31FN6O2S — CID 50767876

IUPACtert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)Nc1c(-c2ccccc2F)nc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C23H31FN6O2S/c1-22(2,3)26-18-17(15-9-7-8-10-16(15)24)25-19-30(18)27-20(33-19)28-11-13-29(14-12-28)21(31)32-23(4,5)6/h7-10,26H,11-14H2,1-6H3
InChIKeyBFTDJNAMONAIMC-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.86
Rot. Bonds3

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

tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate (PubChem CID 50767876) has the molecular formula C23H31FN6O2S and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
PubChem CID50767876
Molecular FormulaC23H31FN6O2S
Molecular Weight474.61 g/mol
Exact Mass474.22
IUPAC Nametert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)Nc1c(-c2ccccc2F)nc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C23H31FN6O2S/c1-22(2,3)26-18-17(15-9-7-8-10-16(15)24)25-19-30(18)27-20(33-19)28-11-13-29(14-12-28)21(31)32-23(4,5)6/h7-10,26H,11-14H2,1-6H3
InChIKeyBFTDJNAMONAIMC-UHFFFAOYSA-N
XLogP4.86
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 50825954
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50825587
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
CID 50825542
tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane
CID 143376342
ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825572
4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 50825416
N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 50825382
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 50825558
N-tert-butyl-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829729
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 50825788
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-cyclobutylmethanone
CID 50825773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate (CID 50767876) is tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)Nc1c(-c2ccccc2F)nc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nn12.
What is the InChIKey of tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is BFTDJNAMONAIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2S/c1-22(2,3)26-18-17(15-9-7-8-10-16(15)24)25-19-30(18)27-20(33-19)28-11-13-29(14-12-28)21(31)32-23(4,5)6/h7-10,26H,11-14H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 50767876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).