(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

C21H20N4O5 — CID 7782035

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O5/c26-21(29-14-19-22-20(23-30-19)15-7-3-1-4-8-15)16-9-10-17(18(13-16)25(27)28)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyXZDRVDBHJFABPD-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.99
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7782035) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7782035
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O5/c26-21(29-14-19-22-20(23-30-19)15-7-3-1-4-8-15)16-9-10-17(18(13-16)25(27)28)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyXZDRVDBHJFABPD-UHFFFAOYSA-N
XLogP3.99
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.99
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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Related Compounds

1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
CID 18122238
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 16960694

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (CID 7782035) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is XZDRVDBHJFABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-21(29-14-19-22-20(23-30-19)15-7-3-1-4-8-15)16-9-10-17(18(13-16)25(27)28)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 408.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7782035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).