3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

C19H25N3O2S — CID 131907382

IUPAC3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(SC2CCN(C(=O)CCC3=NNC(=O)CC3)CC2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14-2-6-16(7-3-14)25-17-10-12-22(13-11-17)19(24)9-5-15-4-8-18(23)21-20-15/h2-3,6-7,17H,4-5,8-13H2,1H3,(H,21,23)
InChIKeyFOKNQUTWEZVCKA-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.12
Rot. Bonds5

About 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 131907382) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID131907382
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(SC2CCN(C(=O)CCC3=NNC(=O)CC3)CC2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14-2-6-16(7-3-14)25-17-10-12-22(13-11-17)19(24)9-5-15-4-8-18(23)21-20-15/h2-3,6-7,17H,4-5,8-13H2,1H3,(H,21,23)
InChIKeyFOKNQUTWEZVCKA-UHFFFAOYSA-N
XLogP3.12
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
CID 56886253
4-(4-methylphenyl)sulfanylcyclohexan-1-one
CID 10331073
5-[4-[3-(4-methylphenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110804076
1-cyclopropyl-5-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]piperidin-2-one
CID 24790709
(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
CID 95476481
2-(5-acetylthiophen-3-yl)-1-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]ethanone
CID 74243874
3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45194149
1-cyclopropylsulfanyl-4-methylbenzene
CID 12836423
(6R)-1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97206360
1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72922246
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (CID 131907382) is 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is Cc1ccc(SC2CCN(C(=O)CCC3=NNC(=O)CC3)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FOKNQUTWEZVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-2-6-16(7-3-14)25-17-10-12-22(13-11-17)19(24)9-5-15-4-8-18(23)21-20-15/h2-3,6-7,17H,4-5,8-13H2,1H3,(H,21,23).
What are the key properties of 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 359.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 131907382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).