[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium

C19H22N5O5+ — CID 9370920

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium
SMILESCCC[NH+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O5/c1-3-10-23(12-17-21-22-19(29-17)16-9-6-11-28-16)13(2)18(25)20-14-7-4-5-8-15(14)24(26)27/h4-9,11,13H,3,10,12H2,1-2H3,(H,20,25)/p+1/t13-/m0/s1
InChIKeyXPFDLFCZRBCYDJ-ZDUSSCGKSA-O
MW400.42 g/mol
LogP2.06
Rot. Bonds9

About [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium (PubChem CID 9370920) has the molecular formula C19H22N5O5+ and a molecular weight of 400.42 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium
PubChem CID9370920
Molecular FormulaC19H22N5O5+
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium
SMILESCCC[NH+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O5/c1-3-10-23(12-17-21-22-19(29-17)16-9-6-11-28-16)13(2)18(25)20-14-7-4-5-8-15(14)24(26)27/h4-9,11,13H,3,10,12H2,1-2H3,(H,20,25)/p+1/t13-/m0/s1
InChIKeyXPFDLFCZRBCYDJ-ZDUSSCGKSA-O
XLogP2.06
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
CID 9370905
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
CID 8689255
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-nitrophenyl)acetamide
CID 9371658
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]-propylazanium
CID 8689488
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[2-oxo-2-(2-phenylanilino)ethyl]-propylazanium
CID 9371816
[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9374925
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-nitrophenyl)acetate
CID 8765731
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104832
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
[2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
CID 9371226
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propyl-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9044625

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium?
The IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium (CID 9370920) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium is CCC[NH+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium?
The InChIKey is XPFDLFCZRBCYDJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H21N5O5/c1-3-10-23(12-17-21-22-19(29-17)16-9-6-11-28-16)13(2)18(25)20-14-7-4-5-8-15(14)24(26)27/h4-9,11,13H,3,10,12H2,1-2H3,(H,20,25)/p+1/t13-/m0/s1.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium has a molecular weight of 400.42 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium is sourced from PubChem (CID 9370920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).