5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one

C26H32ClN5O3S — CID 118351158

IUPAC5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(OSCc3cccc(N)c3)CC2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C26H32ClN5O3S/c1-26(2,3)18-34-24-23(16-29-32(25(24)33)22-9-5-7-20(27)15-22)30-10-12-31(13-11-30)35-36-17-19-6-4-8-21(28)14-19/h4-9,14-16H,10-13,17-18,28H2,1-3H3
InChIKeySUOADVNMQWJTRR-UHFFFAOYSA-N
MW530.09 g/mol
LogP4.80
Rot. Bonds8

About 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one

5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one (PubChem CID 118351158) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
PubChem CID118351158
Molecular FormulaC26H32ClN5O3S
Molecular Weight530.09 g/mol
Exact Mass529.19
IUPAC Name5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(OSCc3cccc(N)c3)CC2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C26H32ClN5O3S/c1-26(2,3)18-34-24-23(16-29-32(25(24)33)22-9-5-7-20(27)15-22)30-10-12-31(13-11-30)35-36-17-19-6-4-8-21(28)14-19/h4-9,14-16H,10-13,17-18,28H2,1-3H3
InChIKeySUOADVNMQWJTRR-UHFFFAOYSA-N
XLogP4.80
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
CID 118351046
CID 163513563
CID 163513563
5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25069875
2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
CID 118351020
5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25074273
2-(3-chlorophenyl)-5-[4-[3-methoxy-2-(methoxymethyl)propyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350717
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552126
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
CID 25069876
5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350613
4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
CID 58585379

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one (CID 118351158) is 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one is CC(C)(C)COc1c(N2CCN(OSCc3cccc(N)c3)CC2)cnn(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The InChIKey is SUOADVNMQWJTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-26(2,3)18-34-24-23(16-29-32(25(24)33)22-9-5-7-20(27)15-22)30-10-12-31(13-11-30)35-36-17-19-6-4-8-21(28)14-19/h4-9,14-16H,10-13,17-18,28H2,1-3H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one has a molecular weight of 530.09 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one is sourced from PubChem (CID 118351158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).