ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate

C20H24N4O4S — CID 7206069

IUPACethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1
InChIInChI=1S/C20H24N4O4S/c1-3-28-20(26)24-12-10-23(11-13-24)19(25)14-29-18-9-8-16(21-22-18)15-6-4-5-7-17(15)27-2/h4-9H,3,10-14H2,1-2H3
InChIKeyHHOKRJMNBAVFSX-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 7206069) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID7206069
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1
InChIInChI=1S/C20H24N4O4S/c1-3-28-20(26)24-12-10-23(11-13-24)19(25)14-29-18-9-8-16(21-22-18)15-6-4-5-7-17(15)27-2/h4-9H,3,10-14H2,1-2H3
InChIKeyHHOKRJMNBAVFSX-UHFFFAOYSA-N
XLogP2.55
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 7206069) is ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1.
What is the InChIKey of ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is HHOKRJMNBAVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-28-20(26)24-12-10-23(11-13-24)19(25)14-29-18-9-8-16(21-22-18)15-6-4-5-7-17(15)27-2/h4-9H,3,10-14H2,1-2H3.
What are the key properties of ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7206069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).