4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one

C28H34N4O2S — CID 118350812

IUPAC4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccc(CCSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCC3(C)CC3)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)12-19-35-31-17-15-30(16-18-31)25-20-29-32(24-6-4-3-5-7-24)27(33)26(25)34-21-28(2)13-14-28/h3-11,20H,12-19,21H2,1-2H3
InChIKeyMGADVJMSJDUSGF-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.73
Rot. Bonds9

About 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one

4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 118350812) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID118350812
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccc(CCSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCC3(C)CC3)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)12-19-35-31-17-15-30(16-18-31)25-20-29-32(24-6-4-3-5-7-24)27(33)26(25)34-21-28(2)13-14-28/h3-11,20H,12-19,21H2,1-2H3
InChIKeyMGADVJMSJDUSGF-UHFFFAOYSA-N
XLogP4.73
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-Amino-3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57767487
5-[4-[(4-Amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25069557
5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25071782
5-[(3R)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53318338
5-(4-Benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one
CID 53320980
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenyl-pyridazin-3-one
CID 53322323
5-(4-Benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53325383
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptoxy-2-phenylpyridazin-3-one
CID 53326259
5-(4-Benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53326260
5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53326261
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenyl-pyridazin-3-one
CID 54585682
5-(4-Benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenyl-pyridazin-3-one
CID 54585683

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 118350812) is 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one is Cc1ccc(CCSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCC3(C)CC3)CC2)cc1.
What is the InChIKey of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is MGADVJMSJDUSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)12-19-35-31-17-15-30(16-18-31)25-20-29-32(24-6-4-3-5-7-24)27(33)26(25)34-21-28(2)13-14-28/h3-11,20H,12-19,21H2,1-2H3.
What are the key properties of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 490.67 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 118350812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).