5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile

C21H25ClN6O2S — CID 168964261

IUPAC5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cncc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c1
InChIInChI=1S/C21H25ClN6O2S/c22-20-19(25-11-15-2-1-7-30-14-15)13-26-28(21(20)29)17-3-5-27(6-4-17)31-18-8-16(9-23)10-24-12-18/h8,10,12-13,15,17,25H,1-7,11,14H2
InChIKeyKRCUZSAMKGPIBQ-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.35
Rot. Bonds6

About 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile

5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 168964261) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
PubChem CID168964261
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cncc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c1
InChIInChI=1S/C21H25ClN6O2S/c22-20-19(25-11-15-2-1-7-30-14-15)13-26-28(21(20)29)17-3-5-27(6-4-17)31-18-8-16(9-23)10-24-12-18/h8,10,12-13,15,17,25H,1-7,11,14H2
InChIKeyKRCUZSAMKGPIBQ-UHFFFAOYSA-N
XLogP3.35
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.35
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
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
CID 168963550
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101
4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963473
4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 168964063
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile (CID 168964261) is 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile is N#Cc1cncc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c1.
What is the InChIKey of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is KRCUZSAMKGPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c22-20-19(25-11-15-2-1-7-30-14-15)13-26-28(21(20)29)17-3-5-27(6-4-17)31-18-8-16(9-23)10-24-12-18/h8,10,12-13,15,17,25H,1-7,11,14H2.
What are the key properties of 5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile?
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 460.99 g/mol, XLogP of 3.35, 6 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]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 168964261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).