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

C20H19N5O5 — CID 29491110

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H19N5O5/c26-20(29-13-18-22-19(23-30-18)14-5-4-8-21-12-14)16-11-15(25(27)28)6-7-17(16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2
InChIKeyQTBDWMVSPZEUPA-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.39
Rot. Bonds6

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

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate (PubChem CID 29491110) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
PubChem CID29491110
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H19N5O5/c26-20(29-13-18-22-19(23-30-18)14-5-4-8-21-12-14)16-11-15(25(27)28)6-7-17(16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2
InChIKeyQTBDWMVSPZEUPA-UHFFFAOYSA-N
XLogP3.39
TPSA124.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 55488294
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 27970235
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
CID 55569469
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
1-piperidin-1-yl-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methoxy]ethanone
CID 75538435
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 43046218

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate (CID 29491110) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate is O=C(OCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate?
The InChIKey is QTBDWMVSPZEUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c26-20(29-13-18-22-19(23-30-18)14-5-4-8-21-12-14)16-11-15(25(27)28)6-7-17(16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate has a molecular weight of 409.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 29491110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).