2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide

C21H23N3O3S — CID 78495477

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(-c2ccc(OC)cc2)o1)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-3-7-18(15-8-5-4-6-9-15)22-19(25)14-28-21-24-23-20(27-21)16-10-12-17(26-2)13-11-16/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,25)
InChIKeyIUICSUBMXRTKIP-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.49
Rot. Bonds9

About 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide (PubChem CID 78495477) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
PubChem CID78495477
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(-c2ccc(OC)cc2)o1)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-3-7-18(15-8-5-4-6-9-15)22-19(25)14-28-21-24-23-20(27-21)16-10-12-17(26-2)13-11-16/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,25)
InChIKeyIUICSUBMXRTKIP-UHFFFAOYSA-N
XLogP4.49
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7594736
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7170628
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2701885
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8521320
N-(2-ethylhexyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55334631
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1307914
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2710942

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide (CID 78495477) is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CSc1nnc(-c2ccc(OC)cc2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The InChIKey is IUICSUBMXRTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-7-18(15-8-5-4-6-9-15)22-19(25)14-28-21-24-23-20(27-21)16-10-12-17(26-2)13-11-16/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,25).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 78495477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).