N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide

C13H14FN3O2S — CID 106921862

IUPACN-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
SMILESNc1cc(NC(=O)CCCSc2ncco2)ccc1F
InChIInChI=1S/C13H14FN3O2S/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-7-20-13-16-5-6-19-13/h3-6,8H,1-2,7,15H2,(H,17,18)
InChIKeyUUHZYFNADVGITQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.91
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide

N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide (PubChem CID 106921862) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
PubChem CID106921862
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
SMILESNc1cc(NC(=O)CCCSc2ncco2)ccc1F
InChIInChI=1S/C13H14FN3O2S/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-7-20-13-16-5-6-19-13/h3-6,8H,1-2,7,15H2,(H,17,18)
InChIKeyUUHZYFNADVGITQ-UHFFFAOYSA-N
XLogP2.91
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-5-(1,3-oxazol-5-ylmethylamino)phenyl]acetamide
CID 65963985
N-[4-fluoro-3-(1,3-oxazol-5-ylmethylamino)phenyl]acetamide
CID 65964391
2-[(5-tert-butyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 75426994
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921442
3-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921775
2-Fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921776
3-Fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
4-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921786

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide (CID 106921862) is N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide is Nc1cc(NC(=O)CCCSc2ncco2)ccc1F.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The InChIKey is UUHZYFNADVGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-7-20-13-16-5-6-19-13/h3-6,8H,1-2,7,15H2,(H,17,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide has a molecular weight of 295.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 106921862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).