3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole

C16H18N2O3S — CID 60513946

IUPAC3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1
InChIInChI=1S/C16H18N2O3S/c1-10(16-17-15(18-21-16)11-3-4-11)22-12-5-6-13-14(9-12)20-8-2-7-19-13/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyHTBHWEMZAYUHII-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.96
Rot. Bonds4

About 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole (PubChem CID 60513946) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
PubChem CID60513946
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1
InChIInChI=1S/C16H18N2O3S/c1-10(16-17-15(18-21-16)11-3-4-11)22-12-5-6-13-14(9-12)20-8-2-7-19-13/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyHTBHWEMZAYUHII-UHFFFAOYSA-N
XLogP3.96
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole (CID 60513946) is 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole is CC(Sc1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1.
What is the InChIKey of 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is HTBHWEMZAYUHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10(16-17-15(18-21-16)11-3-4-11)22-12-5-6-13-14(9-12)20-8-2-7-19-13/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 318.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).