N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C19H19N5O8S — CID 3677715

About N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 3677715) has the molecular formula C19H19N5O8S and a molecular weight of 477.46 g/mol. Its IUPAC name is N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 3677715
• Molecular Formula: C19H19N5O8S
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.10
• IUPAC Name: N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: COc1ccc(N(C(=O)CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)S(C)(=O)=O)c(OC)n1
• InChI: InChI=1S/C19H19N5O8S/c1-30-15-8-7-14(19(21-15)31-2)23(33(3,28)29)17(25)10-9-16-20-18(22-32-16)12-5-4-6-13(11-12)24(26)27/h4-8,11H,9-10H2,1-3H3
• InChIKey: UFWYWRAODMNSQM-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 167.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 3677715) is N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(N(C(=O)CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)S(C)(=O)=O)c(OC)n1.

What is the InChIKey of N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is UFWYWRAODMNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O8S/c1-30-15-8-7-14(19(21-15)31-2)23(33(3,28)29)17(25)10-9-16-20-18(22-32-16)12-5-4-6-13(11-12)24(26)27/h4-8,11H,9-10H2,1-3H3.

What are the key properties of N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?

N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 477.46 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 3677715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).