(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide

C23H22ClN3O5 — CID 92881094

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide (PubChem CID 92881094) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide
• PubChem CID: 92881094
• Molecular Formula: C23H22ClN3O5
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.12
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide
• SMILES: CC[C@H](Oc1ccc(=O)n(-c2cc(Cl)ccc2C)n1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22ClN3O5/c1-3-18(23(29)25-12-15-5-7-19-20(10-15)31-13-30-19)32-21-8-9-22(28)27(26-21)17-11-16(24)6-4-14(17)2/h4-11,18H,3,12-13H2,1-2H3,(H,25,29)/t18-/m0/s1
• InChIKey: VWTOOZXHAXWJTJ-SFHVURJKSA-N
• XLogP: 3.40
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide (CID 92881094) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide is CC[C@H](Oc1ccc(=O)n(-c2cc(Cl)ccc2C)n1)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide?

The InChIKey is VWTOOZXHAXWJTJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-3-18(23(29)25-12-15-5-7-19-20(10-15)31-13-30-19)32-21-8-9-22(28)27(26-21)17-11-16(24)6-4-14(17)2/h4-11,18H,3,12-13H2,1-2H3,(H,25,29)/t18-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide has a molecular weight of 455.90 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxybutanamide is sourced from PubChem (CID 92881094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).