3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate

C21H21N5O6 — CID 55488294

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCCCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H21N5O6/c27-21(17-13-16(26(28)29)5-6-18(17)25-8-11-30-12-9-25)31-10-2-4-19-23-20(24-32-19)15-3-1-7-22-14-15/h1,3,5-7,13-14H,2,4,8-12H2
InChIKeyDNAQNWGPUZKFNX-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.67
Rot. Bonds8

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 55488294) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID55488294
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCCCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H21N5O6/c27-21(17-13-16(26(28)29)5-6-18(17)25-8-11-30-12-9-25)31-10-2-4-19-23-20(24-32-19)15-3-1-7-22-14-15/h1,3,5-7,13-14H,2,4,8-12H2
InChIKeyDNAQNWGPUZKFNX-UHFFFAOYSA-N
XLogP2.67
TPSA133.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate
CID 55331489
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
CID 55569469
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 27970235
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate (CID 55488294) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCCCc1nc(-c2cccnc2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is DNAQNWGPUZKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c27-21(17-13-16(26(28)29)5-6-18(17)25-8-11-30-12-9-25)31-10-2-4-19-23-20(24-32-19)15-3-1-7-22-14-15/h1,3,5-7,13-14H,2,4,8-12H2.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 439.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 55488294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).