ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate

C20H24N4O3S — CID 55940489

IUPACethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CSCc3ccccn3)CC2)nc1
InChIInChI=1S/C20H24N4O3S/c1-2-27-20(26)16-6-7-18(22-13-16)23-9-11-24(12-10-23)19(25)15-28-14-17-5-3-4-8-21-17/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyZADYATCZQWLTAQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.24
Rot. Bonds7

About ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55940489) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55940489
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nameethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CSCc3ccccn3)CC2)nc1
InChIInChI=1S/C20H24N4O3S/c1-2-27-20(26)16-6-7-18(22-13-16)23-9-11-24(12-10-23)19(25)15-28-14-17-5-3-4-8-21-17/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyZADYATCZQWLTAQ-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]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-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783852
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55912878
ethyl 6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 47078380
ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940492
ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133468294
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55911339
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 119518141
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 166232461

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate (CID 55940489) is ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)CSCc3ccccn3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZADYATCZQWLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-27-20(26)16-6-7-18(22-13-16)23-9-11-24(12-10-23)19(25)15-28-14-17-5-3-4-8-21-17/h3-8,13H,2,9-12,14-15H2,1H3.
What are the key properties of ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).