N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine

C13H13N3O2S — CID 106601961

IUPACN-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
SMILESc1ccc2c(c1)OC(c1noc(NC3CC3)n1)CS2
InChIInChI=1S/C13H13N3O2S/c1-2-4-11-9(3-1)17-10(7-19-11)12-15-13(18-16-12)14-8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16)
InChIKeyQRUGENIWNJFSSN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.87
Rot. Bonds3

About N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine

N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine (PubChem CID 106601961) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
PubChem CID106601961
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
SMILESc1ccc2c(c1)OC(c1noc(NC3CC3)n1)CS2
InChIInChI=1S/C13H13N3O2S/c1-2-4-11-9(3-1)17-10(7-19-11)12-15-13(18-16-12)14-8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16)
InChIKeyQRUGENIWNJFSSN-UHFFFAOYSA-N
XLogP2.87
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 106602074
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
N-cyclopropyl-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-amine
CID 65405431
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
N-cyclopropyl-3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79969966
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106602360
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
N,3-dicyclopropyl-1,2,4-oxadiazol-5-amine
CID 62594867

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine (CID 106601961) is N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine is c1ccc2c(c1)OC(c1noc(NC3CC3)n1)CS2.
What is the InChIKey of N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine?
The InChIKey is QRUGENIWNJFSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-4-11-9(3-1)17-10(7-19-11)12-15-13(18-16-12)14-8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16).
What are the key properties of N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine?
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine has a molecular weight of 275.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 106601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).