4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C23H28ClN5O2S — CID 168963473

IUPAC4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C23H28ClN5O2S/c24-22-21(26-13-16-2-1-11-31-15-16)14-27-29(23(22)30)18-6-9-28(10-7-18)32-19-3-4-20-17(12-19)5-8-25-20/h3-5,8,12,14,16,18,25-26H,1-2,6-7,9-11,13,15H2
InChIKeyZVKQKJUZBOMWNB-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.56
Rot. Bonds6

About 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963473) has the molecular formula C23H28ClN5O2S and a molecular weight of 474.03 g/mol. Its IUPAC name is 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963473
Molecular FormulaC23H28ClN5O2S
Molecular Weight474.03 g/mol
Exact Mass473.17
IUPAC Name4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C23H28ClN5O2S/c24-22-21(26-13-16-2-1-11-31-15-16)14-27-29(23(22)30)18-6-9-28(10-7-18)32-19-3-4-20-17(12-19)5-8-25-20/h3-5,8,12,14,16,18,25-26H,1-2,6-7,9-11,13,15H2
InChIKeyZVKQKJUZBOMWNB-UHFFFAOYSA-N
XLogP4.56
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
CID 168963550
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
CID 168964261
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one
CID 168964302

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963473) is 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is ZVKQKJUZBOMWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c24-22-21(26-13-16-2-1-11-31-15-16)14-27-29(23(22)30)18-6-9-28(10-7-18)32-19-3-4-20-17(12-19)5-8-25-20/h3-5,8,12,14,16,18,25-26H,1-2,6-7,9-11,13,15H2.
What are the key properties of 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 474.03 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).