ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate

C18H19ClN4O2S — CID 133494741

IUPACethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nn3cc(-c4ccc(Cl)cc4)nc3s2)C1
InChIInChI=1S/C18H19ClN4O2S/c1-2-25-16(24)13-4-3-9-22(10-13)18-21-23-11-15(20-17(23)26-18)12-5-7-14(19)8-6-12/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyYQKXDIJHJGIEBM-CYBMUJFWSA-N
MW390.90 g/mol
LogP3.89
Rot. Bonds4

About ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate

ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate (PubChem CID 133494741) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
PubChem CID133494741
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Nameethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nn3cc(-c4ccc(Cl)cc4)nc3s2)C1
InChIInChI=1S/C18H19ClN4O2S/c1-2-25-16(24)13-4-3-9-22(10-13)18-21-23-11-15(20-17(23)26-18)12-5-7-14(19)8-6-12/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyYQKXDIJHJGIEBM-CYBMUJFWSA-N
XLogP3.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 20907052
1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylic acid
CID 45106341
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
6-(4-chlorophenyl)-2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 133493713
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
[1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl] acetate
CID 133495191
N-butyl-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 49431572
1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 20906993
N-[(4-chlorophenyl)methyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
CID 20906850
ethyl 1-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidine-4-carboxylate
CID 30756005
1-[1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidin-2-yl]ethane-1,2-diol
CID 167905553
1-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 56815477

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate (CID 133494741) is ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nn3cc(-c4ccc(Cl)cc4)nc3s2)C1.
What is the InChIKey of ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate?
The InChIKey is YQKXDIJHJGIEBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-2-25-16(24)13-4-3-9-22(10-13)18-21-23-11-15(20-17(23)26-18)12-5-7-14(19)8-6-12/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate has a molecular weight of 390.90 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 133494741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).