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

C16H15ClFN5O3 — CID 4725331

IUPAC4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(-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)
InChIKeySLDIVJWEVLKUSK-UHFFFAOYSA-N
MW379.78 g/mol
LogP2.22
Rot. Bonds7

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

4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 4725331) has the molecular formula C16H15ClFN5O3 and a molecular weight of 379.78 g/mol. Its IUPAC name is 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID4725331
Molecular FormulaC16H15ClFN5O3
Molecular Weight379.78 g/mol
Exact Mass379.08
IUPAC Name4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(-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)
InChIKeySLDIVJWEVLKUSK-UHFFFAOYSA-N
XLogP2.22
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 52.22
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-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 4725331) is 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SLDIVJWEVLKUSK-UHFFFAOYSA-N. 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).
What are the key properties of 4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 379.78 g/mol, XLogP of 2.22, 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-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 4725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).