4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C14H17N3O2S — CID 79963698

IUPAC4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(C3CSCCO3)no2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)15-8-13-16-14(17-19-13)12-9-20-7-6-18-12/h2-5,12,15H,6-9H2,1H3
InChIKeyHAKZQJJIDGXHDY-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.79
Rot. Bonds4

About 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 79963698) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID79963698
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(C3CSCCO3)no2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)15-8-13-16-14(17-19-13)12-9-20-7-6-18-12/h2-5,12,15H,6-9H2,1H3
InChIKeyHAKZQJJIDGXHDY-UHFFFAOYSA-N
XLogP2.79
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 79963698) is 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(NCc2nc(C3CSCCO3)no2)cc1.
What is the InChIKey of 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is HAKZQJJIDGXHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)15-8-13-16-14(17-19-13)12-9-20-7-6-18-12/h2-5,12,15H,6-9H2,1H3.
What are the key properties of 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 291.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 79963698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).