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

C18H26N6O3 — CID 133429467

IUPAC5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCN(Cc2noc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H26N6O3/c1-13-10-14(24(25)26)11-19-16(13)23-7-5-6-22(8-9-23)12-15-20-17(27-21-15)18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyVGQYYQSTXRBFKQ-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.69
Rot. Bonds4

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

5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133429467) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133429467
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCN(Cc2noc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H26N6O3/c1-13-10-14(24(25)26)11-19-16(13)23-7-5-6-22(8-9-23)12-15-20-17(27-21-15)18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyVGQYYQSTXRBFKQ-UHFFFAOYSA-N
XLogP2.69
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133429467) is 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cc1cc([N+](=O)[O-])cnc1N1CCCN(Cc2noc(C(C)(C)C)n2)CC1.
What is the InChIKey of 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is VGQYYQSTXRBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-13-10-14(24(25)26)11-19-16(13)23-7-5-6-22(8-9-23)12-15-20-17(27-21-15)18(2,3)4/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 374.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133429467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).