N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C41H41FN6O6S2 — CID 159899323

IUPACN-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)on1.CCCNC(=O)c1cc(-c2cccs2)on1.O=C(NCCc1ccccc1)c1cc(-c2cccs2)on1
InChIInChI=1S/C16H14N2O2S.C14H15FN2O2.C11H12N2O2S/c19-16(17-9-8-12-5-2-1-3-6-12)13-11-14(20-18-13)15-7-4-10-21-15;1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10;1-2-5-12-11(14)8-7-9(15-13-8)10-4-3-6-16-10/h1-7,10-11H,8-9H2,(H,17,19);4-7,9H,2-3,8H2,1H3,(H,16,18);3-4,6-7H,2,5H2,1H3,(H,12,14)
InChIKeyNVTFACVSVDWKBA-UHFFFAOYSA-N
MW796.95 g/mol
LogP8.93
Rot. Bonds14

About N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 159899323) has the molecular formula C41H41FN6O6S2 and a molecular weight of 796.95 g/mol. Its IUPAC name is N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID159899323
Molecular FormulaC41H41FN6O6S2
Molecular Weight796.95 g/mol
Exact Mass796.25
IUPAC NameN-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)on1.CCCNC(=O)c1cc(-c2cccs2)on1.O=C(NCCc1ccccc1)c1cc(-c2cccs2)on1
InChIInChI=1S/C16H14N2O2S.C14H15FN2O2.C11H12N2O2S/c19-16(17-9-8-12-5-2-1-3-6-12)13-11-14(20-18-13)15-7-4-10-21-15;1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10;1-2-5-12-11(14)8-7-9(15-13-8)10-4-3-6-16-10/h1-7,10-11H,8-9H2,(H,17,19);4-7,9H,2-3,8H2,1H3,(H,16,18);3-4,6-7H,2,5H2,1H3,(H,12,14)
InChIKeyNVTFACVSVDWKBA-UHFFFAOYSA-N
XLogP8.93
TPSA165.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.95
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 33195789
N-[3-(3-fluorophenyl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91954603
5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide
CID 22427396
N-[3-(furan-2-carbonylamino)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990205
methyl 5-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]pentanoate
CID 121255246
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
N-[2-(4-sulfamoylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18272294
5-(4-fluorophenyl)-N-(4-sulfanylbutyl)-1,2-oxazole-3-carboxamide
CID 127025539
N-[2-(4-hydroxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 24738150
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 46354883
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
N-(2-pyridin-2-ylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 51305009

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 159899323) is N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1.CCCNC(=O)c1cc(-c2cccs2)on1.O=C(NCCc1ccccc1)c1cc(-c2cccs2)on1.
What is the InChIKey of N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is NVTFACVSVDWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S.C14H15FN2O2.C11H12N2O2S/c19-16(17-9-8-12-5-2-1-3-6-12)13-11-14(20-18-13)15-7-4-10-21-15;1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10;1-2-5-12-11(14)8-7-9(15-13-8)10-4-3-6-16-10/h1-7,10-11H,8-9H2,(H,17,19);4-7,9H,2-3,8H2,1H3,(H,16,18);3-4,6-7H,2,5H2,1H3,(H,12,14).
What are the key properties of N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 796.95 g/mol, XLogP of 8.93, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159899323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).