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

C12H14FN5O2 — CID 2304316

IUPAC4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(F)cc1
InChIInChI=1S/C12H14FN5O2/c13-9-3-1-8(2-4-9)7-15-5-6-16-12(19)10-11(14)18-20-17-10/h1-4,15H,5-7H2,(H2,14,18)(H,16,19)
InChIKeyUFCDNVDECLAPHQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.31
Rot. Bonds6

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

4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 2304316) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID2304316
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccc(F)cc1
InChIInChI=1S/C12H14FN5O2/c13-9-3-1-8(2-4-9)7-15-5-6-16-12(19)10-11(14)18-20-17-10/h1-4,15H,5-7H2,(H2,14,18)(H,16,19)
InChIKeyUFCDNVDECLAPHQ-UHFFFAOYSA-N
XLogP0.31
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.31
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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Related Compounds

4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
CID 21233363
4-amino-N-[(2,5-difluorophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 55236272
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17285749
4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 125115170
4-amino-N-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17332945
4-amino-N-[2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17332186
4-amino-N-[2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4724324
4-amino-N-[2-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 8639224
4-amino-N-(5-fluoro-2-pyridinyl)-1,2,5-oxadiazole-3-carboxamide
CID 65482055
4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 50748711
4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293212

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 2304316) is 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1ccc(F)cc1.
What is the InChIKey of 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is UFCDNVDECLAPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c13-9-3-1-8(2-4-9)7-15-5-6-16-12(19)10-11(14)18-20-17-10/h1-4,15H,5-7H2,(H2,14,18)(H,16,19).
What are the key properties of 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 279.28 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 2304316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).