1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C20H25ClN4O2S — CID 50768489

IUPAC1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc(Sc3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-27-14-2-11-22-20(26)15-9-12-25(13-10-15)18-7-8-19(24-23-18)28-17-5-3-16(21)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,22,26)
InChIKeyPBDRYSARKYCJOA-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.65
Rot. Bonds8

About 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 50768489) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID50768489
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc(Sc3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-27-14-2-11-22-20(26)15-9-12-25(13-10-15)18-7-8-19(24-23-18)28-17-5-3-16(21)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,22,26)
InChIKeyPBDRYSARKYCJOA-UHFFFAOYSA-N
XLogP3.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768462
1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50768721
(3S)-1-(6-chloropyridazin-3-yl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 51983369
1-(5-chloro-2-pyridinyl)-N-[2-(2-methoxyethoxy)ethyl]piperidine-4-carboxamide
CID 47918136
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131
N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743000
N-(3-methoxypropyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 651470
(3R)-N-(3-methoxypropyl)-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97265102
N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743627
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53038507

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 50768489) is 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(c2ccc(Sc3ccc(Cl)cc3)nn2)CC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is PBDRYSARKYCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-27-14-2-11-22-20(26)15-9-12-25(13-10-15)18-7-8-19(24-23-18)28-17-5-3-16(21)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,22,26).
What are the key properties of 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 50768489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).