5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

C19H22N2O3S — CID 70707382

About 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one (PubChem CID 70707382) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• PubChem CID: 70707382
• Molecular Formula: C19H22N2O3S
• Molecular Weight: 358.46 g/mol
• Exact Mass: 358.14
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• SMILES: CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cscn2)C1
• InChI: InChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3
• InChIKey: LJYOESJLEVZKHB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one (CID 70707382) is 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one is CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cscn2)C1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?

The InChIKey is LJYOESJLEVZKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 70707382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).