1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

C23H31N5O2S — CID 50826368

IUPAC1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3cc(C)ccc3C)nn2)CC1
InChIInChI=1S/C23H31N5O2S/c1-4-11-24-23(30)18-9-12-28(13-10-18)20-7-8-22(27-26-20)31-15-21(29)25-19-14-16(2)5-6-17(19)3/h5-8,14,18H,4,9-13,15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyNHMNUDXGIKMAEX-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.57
Rot. Bonds8

About 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50826368) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50826368
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3cc(C)ccc3C)nn2)CC1
InChIInChI=1S/C23H31N5O2S/c1-4-11-24-23(30)18-9-12-28(13-10-18)20-7-8-22(27-26-20)31-15-21(29)25-19-14-16(2)5-6-17(19)3/h5-8,14,18H,4,9-13,15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyNHMNUDXGIKMAEX-UHFFFAOYSA-N
XLogP3.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826388
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131
1-(6-methylpyridazin-3-yl)-N-propylpiperidine-4-carboxamide
CID 121118861
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 53074140
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180
N-(2-methylphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826032
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (CID 50826368) is 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3cc(C)ccc3C)nn2)CC1.
What is the InChIKey of 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is NHMNUDXGIKMAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-4-11-24-23(30)18-9-12-28(13-10-18)20-7-8-22(27-26-20)31-15-21(29)25-19-14-16(2)5-6-17(19)3/h5-8,14,18H,4,9-13,15H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).