N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide

C20H19FN2O2S — CID 46097230

IUPACN-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccc(F)c2)c1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C20H19FN2O2S/c1-14-18(19(25-23-14)16-8-5-9-17(21)12-16)20(24)22-10-11-26-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyCQHUCSCYYDXPIV-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.45
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide

N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 46097230) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID46097230
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccc(F)c2)c1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C20H19FN2O2S/c1-14-18(19(25-23-14)16-8-5-9-17(21)12-16)20(24)22-10-11-26-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyCQHUCSCYYDXPIV-UHFFFAOYSA-N
XLogP4.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide (CID 46097230) is N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide is Cc1noc(-c2cccc(F)c2)c1C(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CQHUCSCYYDXPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-14-18(19(25-23-14)16-8-5-9-17(21)12-16)20(24)22-10-11-26-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,24).
What are the key properties of N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46097230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).