[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone

C21H22N6O3S — CID 121059972

IUPAC[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C21H22N6O3S/c1-2-3-16-20(31-25-23-16)21(28)27-10-8-26(9-11-27)19-7-5-15(22-24-19)14-4-6-17-18(12-14)30-13-29-17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyRXXWDFGMHLJIII-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.64
Rot. Bonds5

About [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 121059972) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID121059972
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C21H22N6O3S/c1-2-3-16-20(31-25-23-16)21(28)27-10-8-26(9-11-27)19-7-5-15(22-24-19)14-4-6-17-18(12-14)30-13-29-17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyRXXWDFGMHLJIII-UHFFFAOYSA-N
XLogP2.64
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 121059939
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121059960
[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122335765
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121059948
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121059887
2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57443035
3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
CID 121059928
1,3-benzodioxol-5-yl-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 18569361
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide
CID 42836548
1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 121059970
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea
CID 46001719

Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone (CID 121059972) is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.
What is the InChIKey of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is RXXWDFGMHLJIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-2-3-16-20(31-25-23-16)21(28)27-10-8-26(9-11-27)19-7-5-15(22-24-19)14-4-6-17-18(12-14)30-13-29-17/h4-7,12H,2-3,8-11,13H2,1H3.
What are the key properties of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 438.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 121059972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).