3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine

C21H30N4OS — CID 11200029

IUPAC3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine
SMILESCCCCS(=O)c1ccc(-c2ccc(N3CCN(C(C)C)CC3)nn2)cc1
InChIInChI=1S/C21H30N4OS/c1-4-5-16-27(26)19-8-6-18(7-9-19)20-10-11-21(23-22-20)25-14-12-24(13-15-25)17(2)3/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyDFWFIKPCIOBIGH-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.58
Rot. Bonds7

About 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine

3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine (PubChem CID 11200029) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine.

Molecular Properties

Compound Name3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine
PubChem CID11200029
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine
SMILESCCCCS(=O)c1ccc(-c2ccc(N3CCN(C(C)C)CC3)nn2)cc1
InChIInChI=1S/C21H30N4OS/c1-4-5-16-27(26)19-8-6-18(7-9-19)20-10-11-21(23-22-20)25-14-12-24(13-15-25)17(2)3/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyDFWFIKPCIOBIGH-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine?
The IUPAC name of 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine (CID 11200029) is 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine.
What is the SMILES notation for 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine?
The canonical SMILES for 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine is CCCCS(=O)c1ccc(-c2ccc(N3CCN(C(C)C)CC3)nn2)cc1.
What is the InChIKey of 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine?
The InChIKey is DFWFIKPCIOBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-5-16-27(26)19-8-6-18(7-9-19)20-10-11-21(23-22-20)25-14-12-24(13-15-25)17(2)3/h6-11,17H,4-5,12-16H2,1-3H3.
What are the key properties of 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine?
3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine has a molecular weight of 386.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylsulfinylphenyl)-6-(4-propan-2-ylpiperazin-1-yl)pyridazine is sourced from PubChem (CID 11200029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).