2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H20N4O4 — CID 90562977

About 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90562977) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 90562977
• Molecular Formula: C24H20N4O4
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)Nc1ccccc1Cc1nc(-c2ccncc2)no1
• InChI: InChI=1S/C24H20N4O4/c1-15-22(31-20-9-5-4-8-19(20)30-15)24(29)26-18-7-3-2-6-17(18)14-21-27-23(28-32-21)16-10-12-25-13-11-16/h2-13,15,22H,14H2,1H3,(H,26,29)
• InChIKey: KZQPOHHEOMDMNF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90562977) is 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1ccccc1Cc1nc(-c2ccncc2)no1.

What is the InChIKey of 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is KZQPOHHEOMDMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-15-22(31-20-9-5-4-8-19(20)30-15)24(29)26-18-7-3-2-6-17(18)14-21-27-23(28-32-21)16-10-12-25-13-11-16/h2-13,15,22H,14H2,1H3,(H,26,29).

What are the key properties of 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90562977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).