8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine

C17H15N3O3S — CID 123679604

IUPAC8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine
SMILESCc1nc(-c2ccc(Oc3ccc4c(c3)SNCCO4)cc2)no1
InChIInChI=1S/C17H15N3O3S/c1-11-19-17(20-23-11)12-2-4-13(5-3-12)22-14-6-7-15-16(10-14)24-18-8-9-21-15/h2-7,10,18H,8-9H2,1H3
InChIKeyIDUUOZAOCULWRV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.83
Rot. Bonds3

About 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine

8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine (PubChem CID 123679604) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine.

Molecular Properties

Compound Name8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine
PubChem CID123679604
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine
SMILESCc1nc(-c2ccc(Oc3ccc4c(c3)SNCCO4)cc2)no1
InChIInChI=1S/C17H15N3O3S/c1-11-19-17(20-23-11)12-2-4-13(5-3-12)22-14-6-7-15-16(10-14)24-18-8-9-21-15/h2-7,10,18H,8-9H2,1H3
InChIKeyIDUUOZAOCULWRV-UHFFFAOYSA-N
XLogP3.83
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The IUPAC name of 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine (CID 123679604) is 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine.
What is the SMILES notation for 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The canonical SMILES for 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine is Cc1nc(-c2ccc(Oc3ccc4c(c3)SNCCO4)cc2)no1.
What is the InChIKey of 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The InChIKey is IDUUOZAOCULWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-19-17(20-23-11)12-2-4-13(5-3-12)22-14-6-7-15-16(10-14)24-18-8-9-21-15/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine has a molecular weight of 341.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3,4-dihydro-2H-5,1,2-benzoxathiazepine is sourced from PubChem (CID 123679604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).