2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide

C17H21N3O2S — CID 86933629

IUPAC2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide
SMILESCc1nc(C2(NC(=O)C(C)CSc3ccccc3)CCC2)no1
InChIInChI=1S/C17H21N3O2S/c1-12(11-23-14-7-4-3-5-8-14)15(21)19-17(9-6-10-17)16-18-13(2)22-20-16/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,21)
InChIKeyIXOFZRPQYGYNIW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide

2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide (PubChem CID 86933629) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide
PubChem CID86933629
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide
SMILESCc1nc(C2(NC(=O)C(C)CSc3ccccc3)CCC2)no1
InChIInChI=1S/C17H21N3O2S/c1-12(11-23-14-7-4-3-5-8-14)15(21)19-17(9-6-10-17)16-18-13(2)22-20-16/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,21)
InChIKeyIXOFZRPQYGYNIW-UHFFFAOYSA-N
XLogP3.30
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide?
The IUPAC name of 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide (CID 86933629) is 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide is Cc1nc(C2(NC(=O)C(C)CSc3ccccc3)CCC2)no1.
What is the InChIKey of 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide?
The InChIKey is IXOFZRPQYGYNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12(11-23-14-7-4-3-5-8-14)15(21)19-17(9-6-10-17)16-18-13(2)22-20-16/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,21).
What are the key properties of 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide?
2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide has a molecular weight of 331.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86933629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).