2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium

C16H17BrN5O3+ — CID 2032609

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(-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)/p+1
InChIKeyNXPYPQXLFSVYAT-UHFFFAOYSA-O
MW407.25 g/mol
LogP1.17
Rot. Bonds7

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium (PubChem CID 2032609) has the molecular formula C16H17BrN5O3+ and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium
PubChem CID2032609
Molecular FormulaC16H17BrN5O3+
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(-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)/p+1
InChIKeyNXPYPQXLFSVYAT-UHFFFAOYSA-O
XLogP1.17
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 51.17
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 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium (CID 2032609) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium is Nc1nonc1C(=O)NCC[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium?
The InChIKey is NXPYPQXLFSVYAT-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium has a molecular weight of 407.25 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 2032609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).