N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide

C16H15N3O2S2 — CID 52906357

IUPACN-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCSc1ccc(CNC(=O)Cc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-22-12-6-4-11(5-7-12)10-17-14(20)9-15-18-19-16(21-15)13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeyHNAHNZSXWZBIBE-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.38
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide

N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 52906357) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
PubChem CID52906357
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCSc1ccc(CNC(=O)Cc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-22-12-6-4-11(5-7-12)10-17-14(20)9-15-18-19-16(21-15)13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeyHNAHNZSXWZBIBE-UHFFFAOYSA-N
XLogP3.38
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide (CID 52906357) is N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide is CSc1ccc(CNC(=O)Cc2nnc(-c3cccs3)o2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The InChIKey is HNAHNZSXWZBIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-22-12-6-4-11(5-7-12)10-17-14(20)9-15-18-19-16(21-15)13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,20).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 345.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 52906357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).