(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide

C22H21N3O4 — CID 28622913

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C22H21N3O4/c1-3-18(22(27)23-16-8-10-19-20(12-16)29-13-28-19)25-21(26)11-9-17(24-25)15-6-4-14(2)5-7-15/h4-12,18H,3,13H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyHLPRFGPBBUORCN-SFHVURJKSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 28622913) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID28622913
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C22H21N3O4/c1-3-18(22(27)23-16-8-10-19-20(12-16)29-13-28-19)25-21(26)11-9-17(24-25)15-6-4-14(2)5-7-15/h4-12,18H,3,13H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyHLPRFGPBBUORCN-SFHVURJKSA-N
XLogP3.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
CID 28623021
(2R)-N-(2,3-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735315
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide
CID 92712359
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 46105428
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(3-ethylphenyl)butanamide
CID 25249810
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
N-(1,3-benzodioxol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 51248672

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide (CID 28622913) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-c2ccc(C)cc2)ccc1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is HLPRFGPBBUORCN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-18(22(27)23-16-8-10-19-20(12-16)29-13-28-19)25-21(26)11-9-17(24-25)15-6-4-14(2)5-7-15/h4-12,18H,3,13H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 391.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 28622913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).