4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline

C14H19N3O2S — CID 79823301

IUPAC4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)13-17-16-12(19-13)8-20-11-6-5-9(15)7-10(11)18-4/h5-7H,8,15H2,1-4H3
InChIKeyGMPFMSQICQLUGS-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.25
Rot. Bonds4

About 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline

4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline (PubChem CID 79823301) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
PubChem CID79823301
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)13-17-16-12(19-13)8-20-11-6-5-9(15)7-10(11)18-4/h5-7H,8,15H2,1-4H3
InChIKeyGMPFMSQICQLUGS-UHFFFAOYSA-N
XLogP3.25
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline (CID 79823301) is 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline is COc1cc(N)ccc1SCc1nnc(C(C)(C)C)o1.
What is the InChIKey of 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is GMPFMSQICQLUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)13-17-16-12(19-13)8-20-11-6-5-9(15)7-10(11)18-4/h5-7H,8,15H2,1-4H3.
What are the key properties of 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline?
4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline has a molecular weight of 293.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79823301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).