1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C17H23N3O2S2 — CID 120865639

IUPAC1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(COc2ccc(C3SCCCS3)cc2)n1
InChIInChI=1S/C17H23N3O2S2/c1-12(18-2)10-15-19-16(22-20-15)11-21-14-6-4-13(5-7-14)17-23-8-3-9-24-17/h4-7,12,17-18H,3,8-11H2,1-2H3
InChIKeyJNFALBBDCBTKQF-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.67
Rot. Bonds7

About 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120865639) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120865639
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(COc2ccc(C3SCCCS3)cc2)n1
InChIInChI=1S/C17H23N3O2S2/c1-12(18-2)10-15-19-16(22-20-15)11-21-14-6-4-13(5-7-14)17-23-8-3-9-24-17/h4-7,12,17-18H,3,8-11H2,1-2H3
InChIKeyJNFALBBDCBTKQF-UHFFFAOYSA-N
XLogP3.67
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120865639) is 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(COc2ccc(C3SCCCS3)cc2)n1.
What is the InChIKey of 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is JNFALBBDCBTKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-12(18-2)10-15-19-16(22-20-15)11-21-14-6-4-13(5-7-14)17-23-8-3-9-24-17/h4-7,12,17-18H,3,8-11H2,1-2H3.
What are the key properties of 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 365.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120865639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).