(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one

C18H22N4O3 — CID 97131675

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one (PubChem CID 97131675) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• PubChem CID: 97131675
• Molecular Formula: C18H22N4O3
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.17
• IUPAC Name: (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• SMILES: Cc1nc(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)n[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)9-22-10-18(2,6-5-17(22)23)8-13-3-4-14-15(7-13)25-11-24-14/h3-4,7H,5-6,8-11H2,1-2H3,(H,19,20,21)/t18-/m0/s1
• InChIKey: SDNNZOHSNHHLEC-SFHVURJKSA-N
• XLogP: 2.21
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one (CID 97131675) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one.

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

The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one is Cc1nc(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)n[nH]1.

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

The InChIKey is SDNNZOHSNHHLEC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)9-22-10-18(2,6-5-17(22)23)8-13-3-4-14-15(7-13)25-11-24-14/h3-4,7H,5-6,8-11H2,1-2H3,(H,19,20,21)/t18-/m0/s1.

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

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one has a molecular weight of 342.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one is sourced from PubChem (CID 97131675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).