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

C16H16ClFN5O3+ — CID 8637702

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H15ClFN5O3/c17-11-7-9(1-3-12(11)18)13-4-2-10(25-13)8-20-5-6-21-16(24)14-15(19)23-26-22-14/h1-4,7,20H,5-6,8H2,(H2,19,23)(H,21,24)/p+1
InChIKeySLDIVJWEVLKUSK-UHFFFAOYSA-O
MW380.79 g/mol
LogP1.20
Rot. Bonds7

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

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium (PubChem CID 8637702) has the molecular formula C16H16ClFN5O3+ and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
PubChem CID8637702
Molecular FormulaC16H16ClFN5O3+
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H15ClFN5O3/c17-11-7-9(1-3-12(11)18)13-4-2-10(25-13)8-20-5-6-21-16(24)14-15(19)23-26-22-14/h1-4,7,20H,5-6,8H2,(H2,19,23)(H,21,24)/p+1
InChIKeySLDIVJWEVLKUSK-UHFFFAOYSA-O
XLogP1.20
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 51.20
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-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium (CID 8637702) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium is Nc1nonc1C(=O)NCC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The InChIKey is SLDIVJWEVLKUSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClFN5O3/c17-11-7-9(1-3-12(11)18)13-4-2-10(25-13)8-20-5-6-21-16(24)14-15(19)23-26-22-14/h1-4,7,20H,5-6,8H2,(H2,19,23)(H,21,24)/p+1.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium has a molecular weight of 380.79 g/mol, XLogP of 1.20, 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-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).