2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole

C15H18N4O3 — CID 2727710

IUPAC2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CN3CCCCC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-11-9-12(5-6-13(11)19(20)21)15-17-16-14(22-15)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyVBSVETDPJKYPCJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.94
Rot. Bonds4

About 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole

2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole (PubChem CID 2727710) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole
PubChem CID2727710
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CN3CCCCC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-11-9-12(5-6-13(11)19(20)21)15-17-16-14(22-15)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyVBSVETDPJKYPCJ-UHFFFAOYSA-N
XLogP2.94
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole (CID 2727710) is 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CN3CCCCC3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is VBSVETDPJKYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-11-9-12(5-6-13(11)19(20)21)15-17-16-14(22-15)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole?
2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 302.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2727710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).