[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C22H29N5O4S — CID 121071926

IUPAC[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc(N3CCC(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)nn2)cc1
InChIInChI=1S/C22H29N5O4S/c1-31-19-5-3-17(4-6-19)20-7-8-21(24-23-20)25-11-9-18(10-12-25)22(28)26-13-15-27(16-14-26)32(2,29)30/h3-8,18H,9-16H2,1-2H3
InChIKeyGHTIEVGMZLFJPZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.47
Rot. Bonds5

About [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 121071926) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID121071926
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc(N3CCC(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)nn2)cc1
InChIInChI=1S/C22H29N5O4S/c1-31-19-5-3-17(4-6-19)20-7-8-21(24-23-20)25-11-9-18(10-12-25)22(28)26-13-15-27(16-14-26)32(2,29)30/h3-8,18H,9-16H2,1-2H3
InChIKeyGHTIEVGMZLFJPZ-UHFFFAOYSA-N
XLogP1.47
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylsulfonylpiperazin-1-yl)-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanone
CID 121072082
(1-methylsulfonylpiperidin-4-yl)-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058275
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 30361151
[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 30361199
N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025290
N-cyclopentyl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361225
3-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazine
CID 101436801
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 30361211
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-(1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 121071892
N-[(2-chlorophenyl)methyl]-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361507
4-methoxy-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 26843069
N-(3-acetamidophenyl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361652

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 121071926) is [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is COc1ccc(-c2ccc(N3CCC(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)nn2)cc1.
What is the InChIKey of [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is GHTIEVGMZLFJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-31-19-5-3-17(4-6-19)20-7-8-21(24-23-20)25-11-9-18(10-12-25)22(28)26-13-15-27(16-14-26)32(2,29)30/h3-8,18H,9-16H2,1-2H3.
What are the key properties of [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 459.57 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 121071926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).