5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one

C27H33N5O2S — CID 118351162

IUPAC5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one
SMILESCc1cc(CSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OC3CCCC3)CC2)ccc1N
InChIInChI=1S/C27H33N5O2S/c1-20-17-21(11-12-24(20)28)19-35-31-15-13-30(14-16-31)25-18-29-32(22-7-3-2-4-8-22)27(33)26(25)34-23-9-5-6-10-23/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16,19,28H2,1H3
InChIKeyKBKKANGFHNLQHF-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.41
Rot. Bonds7

About 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one

5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one (PubChem CID 118351162) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one
PubChem CID118351162
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one
SMILESCc1cc(CSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OC3CCCC3)CC2)ccc1N
InChIInChI=1S/C27H33N5O2S/c1-20-17-21(11-12-24(20)28)19-35-31-15-13-30(14-16-31)25-18-29-32(22-7-3-2-4-8-22)27(33)26(25)34-23-9-5-6-10-23/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16,19,28H2,1H3
InChIKeyKBKKANGFHNLQHF-UHFFFAOYSA-N
XLogP4.41
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118351090
N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide
CID 118351127
4-cyclopentyloxy-2-phenyl-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 53318377
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
4-cyclopentyloxy-2-(3-fluoro-5-methylphenyl)-5-piperazin-1-ylpyridazin-3-one
CID 118350566
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687
5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350972
4-cyclopentyloxy-2-[3-(dimethylamino)phenyl]-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
CID 71066143
4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(4-methylcyclohex-2-en-1-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25014606
4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one
CID 118350924
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25074273

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one (CID 118351162) is 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one is Cc1cc(CSN2CCN(c3cnn(-c4ccccc4)c(=O)c3OC3CCCC3)CC2)ccc1N.
What is the InChIKey of 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The InChIKey is KBKKANGFHNLQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-20-17-21(11-12-24(20)28)19-35-31-15-13-30(14-16-31)25-18-29-32(22-7-3-2-4-8-22)27(33)26(25)34-23-9-5-6-10-23/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16,19,28H2,1H3.
What are the key properties of 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one?
5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one has a molecular weight of 491.66 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-amino-3-methylphenyl)methylsulfanyl]piperazin-1-yl]-4-cyclopentyloxy-2-phenylpyridazin-3-one is sourced from PubChem (CID 118351162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).