6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

C15H21N3O2S — CID 82523649

IUPAC6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCC(C)Cn1c(C(C)(C)C)ccc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C15H21N3O2S/c1-9(2)8-18-11(15(3,4)5)7-6-10(13(18)19)12-16-17-14(21)20-12/h6-7,9H,8H2,1-5H3,(H,17,21)
InChIKeyFHEXCOUCEMKONF-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.51
Rot. Bonds3

About 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (PubChem CID 82523649) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
PubChem CID82523649
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCC(C)Cn1c(C(C)(C)C)ccc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C15H21N3O2S/c1-9(2)8-18-11(15(3,4)5)7-6-10(13(18)19)12-16-17-14(21)20-12/h6-7,9H,8H2,1-5H3,(H,17,21)
InChIKeyFHEXCOUCEMKONF-UHFFFAOYSA-N
XLogP3.51
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The IUPAC name of 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (CID 82523649) is 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.
What is the SMILES notation for 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The canonical SMILES for 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is CC(C)Cn1c(C(C)(C)C)ccc(-c2n[nH]c(=S)o2)c1=O.
What is the InChIKey of 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The InChIKey is FHEXCOUCEMKONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)8-18-11(15(3,4)5)7-6-10(13(18)19)12-16-17-14(21)20-12/h6-7,9H,8H2,1-5H3,(H,17,21).
What are the key properties of 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one has a molecular weight of 307.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is sourced from PubChem (CID 82523649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).