2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide

C21H23N3O2S — CID 2219800

IUPAC2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
SMILESCc1ccc(SCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1
InChIInChI=1S/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-11-9-16(3)10-12-18)13-19-22-21(23-26-19)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyPORPYAAMEPOKLN-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.57
Rot. Bonds7

About 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide

2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 2219800) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
PubChem CID2219800
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
SMILESCc1ccc(SCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1
InChIInChI=1S/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-11-9-16(3)10-12-18)13-19-22-21(23-26-19)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyPORPYAAMEPOKLN-UHFFFAOYSA-N
XLogP4.57
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide (CID 2219800) is 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide is Cc1ccc(SCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is PORPYAAMEPOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-11-9-16(3)10-12-18)13-19-22-21(23-26-19)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide?
2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 381.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2219800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).