3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C17H24N6O4 — CID 133337677

IUPAC3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3ncc([N+](=O)[O-])cc3C)CC2)n1
InChIInChI=1S/C17H24N6O4/c1-12-9-14(23(24)25)10-18-17(12)22-6-4-5-21(7-8-22)11-15-19-16(20-27-15)13(2)26-3/h9-10,13H,4-8,11H2,1-3H3
InChIKeyVEFNANDYJIOMEY-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.10
Rot. Bonds6

About 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133337677) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133337677
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3ncc([N+](=O)[O-])cc3C)CC2)n1
InChIInChI=1S/C17H24N6O4/c1-12-9-14(23(24)25)10-18-17(12)22-6-4-5-21(7-8-22)11-15-19-16(20-27-15)13(2)26-3/h9-10,13H,4-8,11H2,1-3H3
InChIKeyVEFNANDYJIOMEY-UHFFFAOYSA-N
XLogP2.10
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133337677) is 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3ncc([N+](=O)[O-])cc3C)CC2)n1.
What is the InChIKey of 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is VEFNANDYJIOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4/c1-12-9-14(23(24)25)10-18-17(12)22-6-4-5-21(7-8-22)11-15-19-16(20-27-15)13(2)26-3/h9-10,13H,4-8,11H2,1-3H3.
What are the key properties of 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 376.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133337677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).