ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate

C25H24FN5O3S — CID 20906798

IUPACethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1
InChIInChI=1S/C25H24FN5O3S/c1-2-34-23(33)18-5-9-20(10-6-18)27-22(32)17-11-13-30(14-12-17)25-29-31-15-21(28-24(31)35-25)16-3-7-19(26)8-4-16/h3-10,15,17H,2,11-14H2,1H3,(H,27,32)
InChIKeyRPXIGMUXIZWBFA-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.63
Rot. Bonds6

About ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 20906798) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
PubChem CID20906798
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Nameethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1
InChIInChI=1S/C25H24FN5O3S/c1-2-34-23(33)18-5-9-20(10-6-18)27-22(32)17-11-13-30(14-12-17)25-29-31-15-21(28-24(31)35-25)16-3-7-19(26)8-4-16/h3-10,15,17H,2,11-14H2,1H3,(H,27,32)
InChIKeyRPXIGMUXIZWBFA-UHFFFAOYSA-N
XLogP4.63
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
ethyl 4-[({[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 995282
Methyl 4-[[2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5309573
1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 16020556
1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 16020634
N-(4-ethylphenyl)-1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 16020662
N-(2-fluorophenyl)-1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 16020664
ethyl 4-({5-[4-(dimethylamino)phenyl]-3H-imidazo[1,2-b][1,2,4]triazol-6-yl}amino)benzoate
CID 16033585
Methyl 4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoate
CID 169909672
N-(4-ethylphenyl)-1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
CID 16020628
Methyl 4-(6-(4-fluorophenyl)imidazo[2,1-b]thiazole-3-carboxamido)benzoate
CID 42269966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate (CID 20906798) is ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is RPXIGMUXIZWBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-2-34-23(33)18-5-9-20(10-6-18)27-22(32)17-11-13-30(14-12-17)25-29-31-15-21(28-24(31)35-25)16-3-7-19(26)8-4-16/h3-10,15,17H,2,11-14H2,1H3,(H,27,32).
What are the key properties of ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 493.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).