1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

C21H27N5O2S — CID 50826029

IUPAC1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccccc3)nn2)CC1
InChIInChI=1S/C21H27N5O2S/c1-15(2)22-21(28)16-10-12-26(13-11-16)18-8-9-20(25-24-18)29-14-19(27)23-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyURSGIZHIMQXSEG-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.95
Rot. Bonds7

About 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 50826029) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID50826029
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccccc3)nn2)CC1
InChIInChI=1S/C21H27N5O2S/c1-15(2)22-21(28)16-10-12-26(13-11-16)18-8-9-20(25-24-18)29-14-19(27)23-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyURSGIZHIMQXSEG-UHFFFAOYSA-N
XLogP2.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826102
N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826024
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985
N-(3-chlorophenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50825958
N-(2-methylphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826032
N-(4-methoxyphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826054
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
2-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-phenylacetamide
CID 53109043

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 50826029) is 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccccc3)nn2)CC1.
What is the InChIKey of 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is URSGIZHIMQXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15(2)22-21(28)16-10-12-26(13-11-16)18-8-9-20(25-24-18)29-14-19(27)23-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 50826029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).