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

C17H18N4O3S — CID 118776934

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

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 118776934) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 118776934
• Molecular Formula: C17H18N4O3S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.11
• IUPAC Name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1nnc(SCC(=O)N2CCCC(c3nc4ccccc4o3)C2)o1
• InChI: InChI=1S/C17H18N4O3S/c1-11-19-20-17(23-11)25-10-15(22)21-8-4-5-12(9-21)16-18-13-6-2-3-7-14(13)24-16/h2-3,6-7,12H,4-5,8-10H2,1H3
• InChIKey: PPGSCAFVKFCUQU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 85.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 118776934) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCCC(c3nc4ccccc4o3)C2)o1.

What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The InChIKey is PPGSCAFVKFCUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-19-20-17(23-11)25-10-15(22)21-8-4-5-12(9-21)16-18-13-6-2-3-7-14(13)24-16/h2-3,6-7,12H,4-5,8-10H2,1H3.

What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 358.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 118776934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).