4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide

C12H15N5O2 — CID 3157955

IUPAC4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccccc1
InChIInChI=1S/C12H15N5O2/c13-11-10(16-19-17-11)12(18)15-7-6-14-8-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,13,17)(H,15,18)
InChIKeyAEFUQVWXUJNBNO-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.17
Rot. Bonds6

About 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 3157955) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID3157955
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccccc1
InChIInChI=1S/C12H15N5O2/c13-11-10(16-19-17-11)12(18)15-7-6-14-8-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,13,17)(H,15,18)
InChIKeyAEFUQVWXUJNBNO-UHFFFAOYSA-N
XLogP0.17
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 3157955) is 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1ccccc1.
What is the InChIKey of 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is AEFUQVWXUJNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-11-10(16-19-17-11)12(18)15-7-6-14-8-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,13,17)(H,15,18).
What are the key properties of 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 261.29 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 3157955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).