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

C17H21N3O3S — CID 864814

IUPAC2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1
InChIInChI=1S/C17H21N3O3S/c1-13-7-3-4-8-14(13)22-11-15-18-19-17(23-15)24-12-16(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyFARXYOPVIDVRHK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.06
Rot. Bonds6

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

2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 864814) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID864814
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1
InChIInChI=1S/C17H21N3O3S/c1-13-7-3-4-8-14(13)22-11-15-18-19-17(23-15)24-12-16(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyFARXYOPVIDVRHK-UHFFFAOYSA-N
XLogP3.06
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 864814) is 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is Cc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1.
What is the InChIKey of 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is FARXYOPVIDVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-7-3-4-8-14(13)22-11-15-18-19-17(23-15)24-12-16(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3.
What are the key properties of 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 347.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 864814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).