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

C16H19N3O3S — CID 861530

IUPAC2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-21-13-7-5-6-12(10-13)15-17-18-16(22-15)23-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyPNUPOAKZBMVMNM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.85
Rot. Bonds5

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 861530) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID861530
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-21-13-7-5-6-12(10-13)15-17-18-16(22-15)23-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyPNUPOAKZBMVMNM-UHFFFAOYSA-N
XLogP2.85
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 861530) is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is PNUPOAKZBMVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-7-5-6-12(10-13)15-17-18-16(22-15)23-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 333.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 861530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).