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

C29H38ClN5O3S — CID 118351046

IUPAC5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
SMILESCCCCC(C)(C)COc1c(N2CCN(OSCc3cccc(N)c3)CC2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C29H38ClN5O3S/c1-4-5-12-29(2,3)21-37-27-26(19-32-35(28(27)36)25-11-7-9-23(30)18-25)33-13-15-34(16-14-33)38-39-20-22-8-6-10-24(31)17-22/h6-11,17-19H,4-5,12-16,20-21,31H2,1-3H3
InChIKeyDGGCNNBDYWCXMX-UHFFFAOYSA-N
MW572.18 g/mol
LogP5.97
Rot. Bonds12

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

5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one (PubChem CID 118351046) has the molecular formula C29H38ClN5O3S and a molecular weight of 572.18 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
PubChem CID118351046
Molecular FormulaC29H38ClN5O3S
Molecular Weight572.18 g/mol
Exact Mass571.24
IUPAC Name5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
SMILESCCCCC(C)(C)COc1c(N2CCN(OSCc3cccc(N)c3)CC2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C29H38ClN5O3S/c1-4-5-12-29(2,3)21-37-27-26(19-32-35(28(27)36)25-11-7-9-23(30)18-25)33-13-15-34(16-14-33)38-39-20-22-8-6-10-24(31)17-22/h6-11,17-19H,4-5,12-16,20-21,31H2,1-3H3
InChIKeyDGGCNNBDYWCXMX-UHFFFAOYSA-N
XLogP5.97
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 55.97
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-dimethylpropoxy)pyridazin-3-one
CID 118351158
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
4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 161198646
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
4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
CID 118350533
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 145479018
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one (CID 118351046) is 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one is CCCCC(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-dimethylhexoxy)pyridazin-3-one?
The InChIKey is DGGCNNBDYWCXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O3S/c1-4-5-12-29(2,3)21-37-27-26(19-32-35(28(27)36)25-11-7-9-23(30)18-25)33-13-15-34(16-14-33)38-39-20-22-8-6-10-24(31)17-22/h6-11,17-19H,4-5,12-16,20-21,31H2,1-3H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one has a molecular weight of 572.18 g/mol, XLogP of 5.97, 12 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-dimethylhexoxy)pyridazin-3-one is sourced from PubChem (CID 118351046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).