5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile

C23H28ClN5O3S — CID 168963550

IUPAC5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
SMILESCOc1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1C#N
InChIInChI=1S/C23H28ClN5O3S/c1-31-21-5-4-19(11-17(21)12-25)33-28-8-6-18(7-9-28)29-23(30)22(24)20(14-27-29)26-13-16-3-2-10-32-15-16/h4-5,11,14,16,18,26H,2-3,6-10,13,15H2,1H3
InChIKeyFZSSIRHMDRKWSG-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.96
Rot. Bonds7

About 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile

5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile (PubChem CID 168963550) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
PubChem CID168963550
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
SMILESCOc1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1C#N
InChIInChI=1S/C23H28ClN5O3S/c1-31-21-5-4-19(11-17(21)12-25)33-28-8-6-18(7-9-28)29-23(30)22(24)20(14-27-29)26-13-16-3-2-10-32-15-16/h4-5,11,14,16,18,26H,2-3,6-10,13,15H2,1H3
InChIKeyFZSSIRHMDRKWSG-UHFFFAOYSA-N
XLogP3.96
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[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]sulfanylpyridine-3-carbonitrile
CID 168964261
4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963473
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
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-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 168964063

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile?
The IUPAC name of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile (CID 168963550) is 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile is COc1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1C#N.
What is the InChIKey of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile?
The InChIKey is FZSSIRHMDRKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-31-21-5-4-19(11-17(21)12-25)33-28-8-6-18(7-9-28)29-23(30)22(24)20(14-27-29)26-13-16-3-2-10-32-15-16/h4-5,11,14,16,18,26H,2-3,6-10,13,15H2,1H3.
What are the key properties of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile?
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile has a molecular weight of 490.03 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile is sourced from PubChem (CID 168963550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).