N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline

C20H23N3OS — CID 1155301

IUPACN-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2nnc(SCc3cc(C)ccc3C)o2)c(C)c1
InChIInChI=1S/C20H23N3OS/c1-13-6-8-18(16(4)9-13)21-11-19-22-23-20(24-19)25-12-17-10-14(2)5-7-15(17)3/h5-10,21H,11-12H2,1-4H3
InChIKeyWEZQJWARWMKDSQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.21
Rot. Bonds6

About N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline

N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline (PubChem CID 1155301) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
PubChem CID1155301
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2nnc(SCc3cc(C)ccc3C)o2)c(C)c1
InChIInChI=1S/C20H23N3OS/c1-13-6-8-18(16(4)9-13)21-11-19-22-23-20(24-19)25-12-17-10-14(2)5-7-15(17)3/h5-10,21H,11-12H2,1-4H3
InChIKeyWEZQJWARWMKDSQ-UHFFFAOYSA-N
XLogP5.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline?
The IUPAC name of N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline (CID 1155301) is N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline?
The canonical SMILES for N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline is Cc1ccc(NCc2nnc(SCc3cc(C)ccc3C)o2)c(C)c1.
What is the InChIKey of N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline?
The InChIKey is WEZQJWARWMKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-6-8-18(16(4)9-13)21-11-19-22-23-20(24-19)25-12-17-10-14(2)5-7-15(17)3/h5-10,21H,11-12H2,1-4H3.
What are the key properties of N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline?
N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline has a molecular weight of 353.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline is sourced from PubChem (CID 1155301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).