(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine

C12H13N3O2 — CID 139331074

IUPAC(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCc1nc(-c2ccc3c(c2)OC[C@H]3N)no1
InChIInChI=1S/C12H13N3O2/c1-2-11-14-12(15-17-11)7-3-4-8-9(13)6-16-10(8)5-7/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1
InChIKeyOQCLPOIUUGTFPS-SECBINFHSA-N
MW231.25 g/mol
LogP1.69
Rot. Bonds2

About (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine

(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 139331074) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine
PubChem CID139331074
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCc1nc(-c2ccc3c(c2)OC[C@H]3N)no1
InChIInChI=1S/C12H13N3O2/c1-2-11-14-12(15-17-11)7-3-4-8-9(13)6-16-10(8)5-7/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1
InChIKeyOQCLPOIUUGTFPS-SECBINFHSA-N
XLogP1.69
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]-3-hydroxyazetidine-1-carboxamide
CID 139412677
N-[(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]-2-methyl-1,3-oxazole-5-carboxamide
CID 139413028
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
(4R)-6'-(5-ethyl-1,2,4-oxadiazol-3-yl)spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 161499569
6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine
CID 63095491
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-fluorobenzenethiol
CID 70639287
methyl N-[(1R)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139424965
2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide
CID 139413142
2,2,2-trideuterio-N-[(1R)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139412727
2-[4-[2-[(1S)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetyl]pyrazol-1-yl]acetamide
CID 161069738
4-[2-[(1S)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetyl]-1-methylpyridin-2-one
CID 155296604
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine (CID 139331074) is (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine is CCc1nc(-c2ccc3c(c2)OC[C@H]3N)no1.
What is the InChIKey of (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is OQCLPOIUUGTFPS-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-11-14-12(15-17-11)7-3-4-8-9(13)6-16-10(8)5-7/h3-5,9H,2,6,13H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine?
(3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 231.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 139331074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).