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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Related Compounds

N-(2-ethylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46097068
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096840
5-(3-fluorophenyl)-N-[2-(6-methoxy-3-pyridinyl)ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 46097261
5-(3-fluorophenyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
CID 46096716
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 9471951
5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
CID 46096819
3,5-dimethyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 18158466
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
5-(2-chlorophenyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 46097174
3-methyl-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
CID 166330669
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
N-(2-ethoxyethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46097083

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).