5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole

C21H21N5O4 — CID 66709137

IUPAC5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)c1
InChIInChI=1S/C21H21N5O4/c1-14-6-7-18(26(27)28)20(22-14)25-10-8-15(9-11-25)12-19-23-21(30-24-19)16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMFBXGONJEGNCRN-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.04
Rot. Bonds5

About 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole

5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole (PubChem CID 66709137) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole
PubChem CID66709137
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)c1
InChIInChI=1S/C21H21N5O4/c1-14-6-7-18(26(27)28)20(22-14)25-10-8-15(9-11-25)12-19-23-21(30-24-19)16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMFBXGONJEGNCRN-UHFFFAOYSA-N
XLogP4.04
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.04
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-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole (CID 66709137) is 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole is COc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole?
The InChIKey is MFBXGONJEGNCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-14-6-7-18(26(27)28)20(22-14)25-10-8-15(9-11-25)12-19-23-21(30-24-19)16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole?
5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole has a molecular weight of 407.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66709137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).