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

C23H31N5O2S — CID 50825999

IUPAC1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(N2CCC(C(=O)NC(C)C)CC2)nn1
InChIInChI=1S/C23H31N5O2S/c1-15(2)24-23(30)18-10-12-28(13-11-18)19-8-9-21(27-26-19)31-14-20(29)25-22-16(3)6-5-7-17(22)4/h5-9,15,18H,10-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyJENKPCCBWUUCTH-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.57
Rot. Bonds7

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

1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 50825999) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID50825999
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(N2CCC(C(=O)NC(C)C)CC2)nn1
InChIInChI=1S/C23H31N5O2S/c1-15(2)24-23(30)18-10-12-28(13-11-18)19-8-9-21(27-26-19)31-14-20(29)25-22-16(3)6-5-7-17(22)4/h5-9,15,18H,10-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyJENKPCCBWUUCTH-UHFFFAOYSA-N
XLogP3.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

Analyze 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
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-(2,6-dimethylphenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118835
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
N-(2-methylphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826032
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826024

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 50825999) is 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is Cc1cccc(C)c1NC(=O)CSc1ccc(N2CCC(C(=O)NC(C)C)CC2)nn1.
What is the InChIKey of 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is JENKPCCBWUUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-15(2)24-23(30)18-10-12-28(13-11-18)19-8-9-21(27-26-19)31-14-20(29)25-22-16(3)6-5-7-17(22)4/h5-9,15,18H,10-14H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 50825999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).