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

C18H17N5O5 — CID 55569469

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C18H17N5O5/c1-19-15-7-6-13(23(25)26)10-14(15)18(24)27-9-3-5-16-21-17(22-28-16)12-4-2-8-20-11-12/h2,4,6-8,10-11,19H,3,5,9H2,1H3
InChIKeyMMRVCSDKLZTVKM-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.87
Rot. Bonds8

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

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate (PubChem CID 55569469) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
PubChem CID55569469
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C18H17N5O5/c1-19-15-7-6-13(23(25)26)10-14(15)18(24)27-9-3-5-16-21-17(22-28-16)12-4-2-8-20-11-12/h2,4,6-8,10-11,19H,3,5,9H2,1H3
InChIKeyMMRVCSDKLZTVKM-UHFFFAOYSA-N
XLogP2.87
TPSA133.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 55488294
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
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 4-chloro-2-hydroxybenzoate
CID 55569305
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55568729
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736
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 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704931

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate (CID 55569469) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCCCc1nc(-c2cccnc2)no1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate?
The InChIKey is MMRVCSDKLZTVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-19-15-7-6-13(23(25)26)10-14(15)18(24)27-9-3-5-16-21-17(22-28-16)12-4-2-8-20-11-12/h2,4,6-8,10-11,19H,3,5,9H2,1H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate has a molecular weight of 383.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 55569469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).