2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide

C17H23N3O3S — CID 71977106

IUPAC2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(CS(=O)c2cc(C(C)(C)C)ccc2C)n1
InChIInChI=1S/C17H23N3O3S/c1-11-6-7-12(17(2,3)4)8-13(11)24(22)10-16-19-14(20-23-16)9-15(21)18-5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyNNEWFKOYCZBXER-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.27
Rot. Bonds5

About 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide

2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide (PubChem CID 71977106) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
PubChem CID71977106
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(CS(=O)c2cc(C(C)(C)C)ccc2C)n1
InChIInChI=1S/C17H23N3O3S/c1-11-6-7-12(17(2,3)4)8-13(11)24(22)10-16-19-14(20-23-16)9-15(21)18-5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyNNEWFKOYCZBXER-UHFFFAOYSA-N
XLogP2.27
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide (CID 71977106) is 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide is CNC(=O)Cc1noc(CS(=O)c2cc(C(C)(C)C)ccc2C)n1.
What is the InChIKey of 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The InChIKey is NNEWFKOYCZBXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-6-7-12(17(2,3)4)8-13(11)24(22)10-16-19-14(20-23-16)9-15(21)18-5/h6-8H,9-10H2,1-5H3,(H,18,21).
What are the key properties of 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide has a molecular weight of 349.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-tert-butyl-2-methylphenyl)sulfinylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 71977106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).