N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine

C16H19N3O2S — CID 86818297

IUPACN-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc(-c2ccc3c(c2)CCO3)no1)C1CCSC1
InChIInChI=1S/C16H19N3O2S/c1-19(13-5-7-22-10-13)9-15-17-16(18-21-15)12-2-3-14-11(8-12)4-6-20-14/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyKPTSIUJVBSEROZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.61
Rot. Bonds4

About N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine

N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine (PubChem CID 86818297) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
PubChem CID86818297
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc(-c2ccc3c(c2)CCO3)no1)C1CCSC1
InChIInChI=1S/C16H19N3O2S/c1-19(13-5-7-22-10-13)9-15-17-16(18-21-15)12-2-3-14-11(8-12)4-6-20-14/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyKPTSIUJVBSEROZ-UHFFFAOYSA-N
XLogP2.61
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine (CID 86818297) is N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine is CN(Cc1nc(-c2ccc3c(c2)CCO3)no1)C1CCSC1.
What is the InChIKey of N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The InChIKey is KPTSIUJVBSEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-19(13-5-7-22-10-13)9-15-17-16(18-21-15)12-2-3-14-11(8-12)4-6-20-14/h2-3,8,13H,4-7,9-10H2,1H3.
What are the key properties of N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine has a molecular weight of 317.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 86818297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).