[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate

C17H21N5O5S — CID 21438295

IUPAC[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1ccc(N2C(=O)C3=C(SCCO3)C2OC(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C17H21N5O5S/c1-20-5-7-21(8-6-20)17(24)27-16-14-13(26-9-10-28-14)15(23)22(16)11-3-4-12(25-2)19-18-11/h3-4,16H,5-10H2,1-2H3
InChIKeyHWFRDWRVBVAHLD-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.52
Rot. Bonds3

About [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate

[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 21438295) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID21438295
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1ccc(N2C(=O)C3=C(SCCO3)C2OC(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C17H21N5O5S/c1-20-5-7-21(8-6-20)17(24)27-16-14-13(26-9-10-28-14)15(23)22(16)11-3-4-12(25-2)19-18-11/h3-4,16H,5-10H2,1-2H3
InChIKeyHWFRDWRVBVAHLD-UHFFFAOYSA-N
XLogP0.52
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate (CID 21438295) is [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate is COc1ccc(N2C(=O)C3=C(SCCO3)C2OC(=O)N2CCN(C)CC2)nn1.
What is the InChIKey of [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is HWFRDWRVBVAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-20-5-7-21(8-6-20)17(24)27-16-14-13(26-9-10-28-14)15(23)22(16)11-3-4-12(25-2)19-18-11/h3-4,16H,5-10H2,1-2H3.
What are the key properties of [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate?
[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 21438295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).