ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate

C19H20N6O2S — CID 133468294

IUPACethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(-c4ccccn4)s3)CC2)nc1
InChIInChI=1S/C19H20N6O2S/c1-2-27-18(26)14-6-7-16(21-13-14)24-9-11-25(12-10-24)19-23-22-17(28-19)15-5-3-4-8-20-15/h3-8,13H,2,9-12H2,1H3
InChIKeyBQUACJHFVYEDRI-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.50
Rot. Bonds5

About ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133468294) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133468294
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Nameethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(-c4ccccn4)s3)CC2)nc1
InChIInChI=1S/C19H20N6O2S/c1-2-27-18(26)14-6-7-16(21-13-14)24-9-11-25(12-10-24)19-23-22-17(28-19)15-5-3-4-8-20-15/h3-8,13H,2,9-12H2,1H3
InChIKeyBQUACJHFVYEDRI-UHFFFAOYSA-N
XLogP2.50
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940489
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
(2R)-1-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 133486328
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
2-[4-(ethoxymethyl)piperidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 75477890
2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
methyl 2-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetate
CID 75477877
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
(3-hydroxyphenyl)-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 133443143
ethyl 6-(4-pyrazol-1-ylpiperidin-1-yl)pyridine-3-carboxylate
CID 133277944

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate (CID 133468294) is ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3nnc(-c4ccccn4)s3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is BQUACJHFVYEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-27-18(26)14-6-7-16(21-13-14)24-9-11-25(12-10-24)19-23-22-17(28-19)15-5-3-4-8-20-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).