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

C24H22FN5O3S — CID 20906788

IUPACmethyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C24H22FN5O3S/c1-33-22(32)18-4-2-3-5-19(18)26-21(31)16-10-12-29(13-11-16)24-28-30-14-20(27-23(30)34-24)15-6-8-17(25)9-7-15/h2-9,14,16H,10-13H2,1H3,(H,26,31)
InChIKeyYRDLFFADYQYDFI-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.24
Rot. Bonds5

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

methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 20906788) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
PubChem CID20906788
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C24H22FN5O3S/c1-33-22(32)18-4-2-3-5-19(18)26-21(31)16-10-12-29(13-11-16)24-28-30-14-20(27-23(30)34-24)15-6-8-17(25)9-7-15/h2-9,14,16H,10-13H2,1H3,(H,26,31)
InChIKeyYRDLFFADYQYDFI-UHFFFAOYSA-N
XLogP4.24
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate (CID 20906788) is methyl 2-[[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 methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is YRDLFFADYQYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-33-22(32)18-4-2-3-5-19(18)26-21(31)16-10-12-29(13-11-16)24-28-30-14-20(27-23(30)34-24)15-6-8-17(25)9-7-15/h2-9,14,16H,10-13H2,1H3,(H,26,31).
What are the key properties of methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 479.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20906788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).