N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline

C15H15N3O3 — CID 34273660

IUPACN-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C)c2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C15H15N3O3/c1-10(16-11-5-7-12(19-2)8-6-11)15-17-14(18-21-15)13-4-3-9-20-13/h3-10,16H,1-2H3/t10-/m0/s1
InChIKeyPXBRAPAEJQALED-JTQLQIEISA-N
MW285.30 g/mol
LogP3.51
Rot. Bonds5

About N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline

N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline (PubChem CID 34273660) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline
PubChem CID34273660
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C)c2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C15H15N3O3/c1-10(16-11-5-7-12(19-2)8-6-11)15-17-14(18-21-15)13-4-3-9-20-13/h3-10,16H,1-2H3/t10-/m0/s1
InChIKeyPXBRAPAEJQALED-JTQLQIEISA-N
XLogP3.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline?
The IUPAC name of N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline (CID 34273660) is N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline?
The canonical SMILES for N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline is COc1ccc(N[C@@H](C)c2nc(-c3ccco3)no2)cc1.
What is the InChIKey of N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline?
The InChIKey is PXBRAPAEJQALED-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10(16-11-5-7-12(19-2)8-6-11)15-17-14(18-21-15)13-4-3-9-20-13/h3-10,16H,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline?
N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline has a molecular weight of 285.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methoxyaniline is sourced from PubChem (CID 34273660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).