2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

C17H19N3O4S — CID 4643175

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCCC1
InChIInChI=1S/C17H19N3O4S/c21-15(20-8-4-1-5-9-20)11-25-17-19-18-16(24-17)14-10-22-12-6-2-3-7-13(12)23-14/h2-3,6-7,14H,1,4-5,8-11H2
InChIKeyUMLLWBAFDUQJRI-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.69
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 4643175) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID4643175
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCCC1
InChIInChI=1S/C17H19N3O4S/c21-15(20-8-4-1-5-9-20)11-25-17-19-18-16(24-17)14-10-22-12-6-2-3-7-13(12)23-14/h2-3,6-7,14H,1,4-5,8-11H2
InChIKeyUMLLWBAFDUQJRI-UHFFFAOYSA-N
XLogP2.69
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 4643175) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCCC1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is UMLLWBAFDUQJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-15(20-8-4-1-5-9-20)11-25-17-19-18-16(24-17)14-10-22-12-6-2-3-7-13(12)23-14/h2-3,6-7,14H,1,4-5,8-11H2.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 361.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 4643175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).