ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide

C20H22N2O2S — CID 142891124

IUPACethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide
SMILESCC.CCC(=O)NSc1ccc(-c2conc2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2S.C2H6/c1-2-17(21)20-23-15-10-8-13(9-11-15)16-12-22-19-18(16)14-6-4-3-5-7-14;1-2/h3-12H,2H2,1H3,(H,20,21);1-2H3
InChIKeyLJIINSMLEDATSD-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.57
Rot. Bonds5

About ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide

ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide (PubChem CID 142891124) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Nameethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide
PubChem CID142891124
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Nameethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide
SMILESCC.CCC(=O)NSc1ccc(-c2conc2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2S.C2H6/c1-2-17(21)20-23-15-10-8-13(9-11-15)16-12-22-19-18(16)14-6-4-3-5-7-14;1-2/h3-12H,2H2,1H3,(H,20,21);1-2H3
InChIKeyLJIINSMLEDATSD-UHFFFAOYSA-N
XLogP5.57
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[4-(propanoylsulfamoyl)phenyl]-1,2-oxazol-4-yl]phenyl]sulfonylpropanamide
CID 138113204
N-(2-hydroxyethyl)-4-(3-phenyl-1,2-oxazol-4-yl)benzamide
CID 58833396
N-methylmethanamine;4-phenyl-3-(3,4,5-triethylphenyl)-1,2-oxazole
CID 66929478
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
N-(3-methylbutyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100772034
N-(4-ethylphenyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100771775
benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
CID 159315015
3-methyl-N-(4-phenyl-1,2,5-oxadiazol-3-yl)butanamide
CID 7678267
N-[2-[(4-phenyl-1,2-oxazole-3-carbonyl)amino]ethyl]carbamate
CID 19768618
4-butyl-3-phenyl-1,2-oxazole
CID 20616768
N-(4-phenyl-1,2,5-oxadiazol-3-yl)-2-phenylsulfanylacetamide
CID 1108413

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide?
The IUPAC name of ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide (CID 142891124) is ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide.
What is the SMILES notation for ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide?
The canonical SMILES for ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide is CC.CCC(=O)NSc1ccc(-c2conc2-c2ccccc2)cc1.
What is the InChIKey of ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide?
The InChIKey is LJIINSMLEDATSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S.C2H6/c1-2-17(21)20-23-15-10-8-13(9-11-15)16-12-22-19-18(16)14-6-4-3-5-7-14;1-2/h3-12H,2H2,1H3,(H,20,21);1-2H3.
What are the key properties of ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide?
ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide has a molecular weight of 354.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(3-phenyl-1,2-oxazol-4-yl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 142891124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).