N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

C17H17N3OS — CID 20566334

IUPACN,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCN(C)c1ccccc1SCc1noc(-c2ccccc2)n1
InChIInChI=1S/C17H17N3OS/c1-20(2)14-10-6-7-11-15(14)22-12-16-18-17(21-19-16)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyVBNXPKOMSPDWPF-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.09
Rot. Bonds5

About N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 20566334) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID20566334
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCN(C)c1ccccc1SCc1noc(-c2ccccc2)n1
InChIInChI=1S/C17H17N3OS/c1-20(2)14-10-6-7-11-15(14)22-12-16-18-17(21-19-16)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyVBNXPKOMSPDWPF-UHFFFAOYSA-N
XLogP4.09
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 20566334) is N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is CN(C)c1ccccc1SCc1noc(-c2ccccc2)n1.
What is the InChIKey of N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is VBNXPKOMSPDWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20(2)14-10-6-7-11-15(14)22-12-16-18-17(21-19-16)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 311.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 20566334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).