4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C16H16BrN5O3 — CID 2032610

IUPAC4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H16BrN5O3/c17-11-3-1-10(2-4-11)13-6-5-12(24-13)9-19-7-8-20-16(23)14-15(18)22-25-21-14/h1-6,19H,7-9H2,(H2,18,22)(H,20,23)
InChIKeyNXPYPQXLFSVYAT-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.19
Rot. Bonds7

About 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 2032610) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID2032610
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H16BrN5O3/c17-11-3-1-10(2-4-11)13-6-5-12(24-13)9-19-7-8-20-16(23)14-15(18)22-25-21-14/h1-6,19H,7-9H2,(H2,18,22)(H,20,23)
InChIKeyNXPYPQXLFSVYAT-UHFFFAOYSA-N
XLogP2.19
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 2032610) is 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is NXPYPQXLFSVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c17-11-3-1-10(2-4-11)13-6-5-12(24-13)9-19-7-8-20-16(23)14-15(18)22-25-21-14/h1-6,19H,7-9H2,(H2,18,22)(H,20,23).
What are the key properties of 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 406.24 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 2032610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).