4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide

C21H17N3O2S2 — CID 2741905

IUPAC4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2SCc2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C21H17N3O2S2/c1-14-8-10-15(11-9-14)20(25)22-16-5-2-3-6-17(16)28-13-19-23-21(26-24-19)18-7-4-12-27-18/h2-12H,13H2,1H3,(H,22,25)
InChIKeyWYRSZTBXRLJRRR-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.65
Rot. Bonds6

About 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide

4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 2741905) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
PubChem CID2741905
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2SCc2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C21H17N3O2S2/c1-14-8-10-15(11-9-14)20(25)22-16-5-2-3-6-17(16)28-13-19-23-21(26-24-19)18-7-4-12-27-18/h2-12H,13H2,1H3,(H,22,25)
InChIKeyWYRSZTBXRLJRRR-UHFFFAOYSA-N
XLogP5.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide (CID 2741905) is 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccccc2SCc2noc(-c3cccs3)n2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is WYRSZTBXRLJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-14-8-10-15(11-9-14)20(25)22-16-5-2-3-6-17(16)28-13-19-23-21(26-24-19)18-7-4-12-27-18/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 2741905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).