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

C16H19N3O2S — CID 865301

IUPAC2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-6-5-7-13(10-12)15-17-18-16(21-15)22-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyANLFIKVUGOOOIK-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.15
Rot. Bonds4

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

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 865301) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID865301
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-6-5-7-13(10-12)15-17-18-16(21-15)22-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyANLFIKVUGOOOIK-UHFFFAOYSA-N
XLogP3.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 865301) is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is Cc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is ANLFIKVUGOOOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-6-5-7-13(10-12)15-17-18-16(21-15)22-11-14(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-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 317.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 865301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).