4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C24H31ClN4O2S — CID 168963522

IUPAC4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C24H31ClN4O2S/c25-23-22(26-14-17-2-1-13-31-16-17)15-27-29(24(23)30)20-9-11-28(12-10-20)32-21-7-5-19(6-8-21)18-3-4-18/h5-8,15,17-18,20,26H,1-4,9-14,16H2
InChIKeyVNJKUCUQQHGLFB-UHFFFAOYSA-N
MW475.06 g/mol
LogP4.96
Rot. Bonds7

About 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963522) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963522
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC Name4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C24H31ClN4O2S/c25-23-22(26-14-17-2-1-13-31-16-17)15-27-29(24(23)30)20-9-11-28(12-10-20)32-21-7-5-19(6-8-21)18-3-4-18/h5-8,15,17-18,20,26H,1-4,9-14,16H2
InChIKeyVNJKUCUQQHGLFB-UHFFFAOYSA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 54.96
H-Bond Donors ≤ 51
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-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963473
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
CID 168964261
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
CID 168963550
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-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
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-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964102

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963522) is 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc(C3CC3)cc2)CC1.
What is the InChIKey of 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is VNJKUCUQQHGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2S/c25-23-22(26-14-17-2-1-13-31-16-17)15-27-29(24(23)30)20-9-11-28(12-10-20)32-21-7-5-19(6-8-21)18-3-4-18/h5-8,15,17-18,20,26H,1-4,9-14,16H2.
What are the key properties of 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 475.06 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).