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

C17H21N3O4S — CID 1134879

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIInChI=1S/C17H21N3O4S/c1-22-13-5-7-14(8-6-13)23-11-15-18-19-17(24-15)25-12-16(21)20-9-3-2-4-10-20/h5-8H,2-4,9-12H2,1H3
InChIKeyIIJBNYLCYYFOFL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.76
Rot. Bonds7

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

2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1134879) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1134879
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIInChI=1S/C17H21N3O4S/c1-22-13-5-7-14(8-6-13)23-11-15-18-19-17(24-15)25-12-16(21)20-9-3-2-4-10-20/h5-8H,2-4,9-12H2,1H3
InChIKeyIIJBNYLCYYFOFL-UHFFFAOYSA-N
XLogP2.76
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 1134879) is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is IIJBNYLCYYFOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-22-13-5-7-14(8-6-13)23-11-15-18-19-17(24-15)25-12-16(21)20-9-3-2-4-10-20/h5-8H,2-4,9-12H2,1H3.
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 363.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1134879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).