2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide

C21H23N3O2S — CID 71907115

IUPAC2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide
SMILESCC(Cc1nc(-c2ccccc2)no1)NC(=O)CSCCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-16(14-20-23-21(24-26-20)18-10-6-3-7-11-18)22-19(25)15-27-13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,22,25)
InChIKeySMQHFEVXAZMESA-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.76
Rot. Bonds9

About 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide

2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide (PubChem CID 71907115) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide
PubChem CID71907115
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide
SMILESCC(Cc1nc(-c2ccccc2)no1)NC(=O)CSCCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-16(14-20-23-21(24-26-20)18-10-6-3-7-11-18)22-19(25)15-27-13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,22,25)
InChIKeySMQHFEVXAZMESA-UHFFFAOYSA-N
XLogP3.76
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetamide
CID 42951167
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide
CID 71907117
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 133209751
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
1-phenyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146123353
5-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 146123658
N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride
CID 21388369
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide (CID 71907115) is 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide is CC(Cc1nc(-c2ccccc2)no1)NC(=O)CSCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide?
The InChIKey is SMQHFEVXAZMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16(14-20-23-21(24-26-20)18-10-6-3-7-11-18)22-19(25)15-27-13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,22,25).
What are the key properties of 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide?
2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide is sourced from PubChem (CID 71907115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).