[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium

C16H20N5O4+ — CID 8005234

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
SMILESO=C1CCCN1CCC[NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H19N5O4/c22-15-3-1-9-20(15)10-2-8-17-11-14-18-19-16(25-14)12-4-6-13(7-5-12)21(23)24/h4-7,17H,1-3,8-11H2/p+1
InChIKeyZMQUWJFNXGRJPW-UHFFFAOYSA-O
MW346.37 g/mol
LogP0.72
Rot. Bonds8

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium (PubChem CID 8005234) has the molecular formula C16H20N5O4+ and a molecular weight of 346.37 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
PubChem CID8005234
Molecular FormulaC16H20N5O4+
Molecular Weight346.37 g/mol
Exact Mass346.15
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
SMILESO=C1CCCN1CCC[NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H19N5O4/c22-15-3-1-9-20(15)10-2-8-17-11-14-18-19-16(25-14)12-4-6-13(7-5-12)21(23)24/h4-7,17H,1-3,8-11H2/p+1
InChIKeyZMQUWJFNXGRJPW-UHFFFAOYSA-O
XLogP0.72
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-{[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopentanamine
CID 3870153
2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134144171
(2R)-2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propanamide
CID 134156598
N-{[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
CID 3727897
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate
CID 24687737
4-[[5-(4-Aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenyl-pyrazol-3-one
CID 57403069
2-[[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
CID 122186828
2-(3-Methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole
CID 2727710
5-(2-aminophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 44235159
N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
CID 38030939
2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 45783990
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 19959179

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium (CID 8005234) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium is O=C1CCCN1CCC[NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The InChIKey is ZMQUWJFNXGRJPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N5O4/c22-15-3-1-9-20(15)10-2-8-17-11-14-18-19-16(25-14)12-4-6-13(7-5-12)21(23)24/h4-7,17H,1-3,8-11H2/p+1.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium has a molecular weight of 346.37 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium is sourced from PubChem (CID 8005234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).