2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

C21H23N3O3S — CID 3599537

IUPAC2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14(2)17-6-4-5-7-18(17)22-19(25)13-28-21-24-23-20(27-21)12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeySXBKMBINTQDFTQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.81
Rot. Bonds8

About 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 3599537) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID3599537
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14(2)17-6-4-5-7-18(17)22-19(25)13-28-21-24-23-20(27-21)12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeySXBKMBINTQDFTQ-UHFFFAOYSA-N
XLogP4.81
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 3599537) is 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is SXBKMBINTQDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(2)17-6-4-5-7-18(17)22-19(25)13-28-21-24-23-20(27-21)12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25).
What are the key properties of 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3599537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).