1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

C22H28FN5O2S — CID 50826298

IUPAC1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)CC1
InChIInChI=1S/C22H28FN5O2S/c1-3-10-24-22(30)16-8-11-28(12-9-16)19-6-7-21(27-26-19)31-14-20(29)25-17-5-4-15(2)18(23)13-17/h4-7,13,16H,3,8-12,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyJRATUCGJAFZMIH-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.40
Rot. Bonds8

About 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50826298) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50826298
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)CC1
InChIInChI=1S/C22H28FN5O2S/c1-3-10-24-22(30)16-8-11-28(12-9-16)19-6-7-21(27-26-19)31-14-20(29)25-17-5-4-15(2)18(23)13-17/h4-7,13,16H,3,8-12,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyJRATUCGJAFZMIH-UHFFFAOYSA-N
XLogP3.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
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
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093169
N-(3,4-dimethylphenyl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108943
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (CID 50826298) is 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)CC1.
What is the InChIKey of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is JRATUCGJAFZMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-3-10-24-22(30)16-8-11-28(12-9-16)19-6-7-21(27-26-19)31-14-20(29)25-17-5-4-15(2)18(23)13-17/h4-7,13,16H,3,8-12,14H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).