4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile

C23H28ClN5O4S — CID 168964063

IUPAC4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C23H28ClN5O4S/c24-22-21(26-13-19-2-1-11-33-15-19)14-27-29(23(22)30)20-7-9-28(10-8-20)34(31,32)16-18-5-3-17(12-25)4-6-18/h3-6,14,19-20,26H,1-2,7-11,13,15-16H2/t19-/m1/s1
InChIKeyZCEVMZYTAWCOCG-LJQANCHMSA-N
MW506.03 g/mol
LogP2.77
Rot. Bonds7

About 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile

4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 168964063) has the molecular formula C23H28ClN5O4S and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID168964063
Molecular FormulaC23H28ClN5O4S
Molecular Weight506.03 g/mol
Exact Mass505.16
IUPAC Name4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C23H28ClN5O4S/c24-22-21(26-13-19-2-1-11-33-15-19)14-27-29(23(22)30)20-7-9-28(10-8-20)34(31,32)16-18-5-3-17(12-25)4-6-18/h3-6,14,19-20,26H,1-2,7-11,13,15-16H2/t19-/m1/s1
InChIKeyZCEVMZYTAWCOCG-LJQANCHMSA-N
XLogP2.77
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
CID 168964261
4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 168962978
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 168964063) is 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is ZCEVMZYTAWCOCG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClN5O4S/c24-22-21(26-13-19-2-1-11-33-15-19)14-27-29(23(22)30)20-7-9-28(10-8-20)34(31,32)16-18-5-3-17(12-25)4-6-18/h3-6,14,19-20,26H,1-2,7-11,13,15-16H2/t19-/m1/s1.
What are the key properties of 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 506.03 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 168964063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).