N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H30N2O4S — CID 56547236

About N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 56547236) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
• PubChem CID: 56547236
• Molecular Formula: C21H30N2O4S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.19
• IUPAC Name: N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
• SMILES: CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCCC(C2OCCO2)C1
• InChI: InChI=1S/C21H30N2O4S/c1-15-5-3-6-16(13-15)19(24)22-18(8-12-28-2)20(25)23-9-4-7-17(14-23)21-26-10-11-27-21/h3,5-6,13,17-18,21H,4,7-12,14H2,1-2H3,(H,22,24)
• InChIKey: XXGSKYNFDGPLMQ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?

The IUPAC name of N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 56547236) is N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCCC(C2OCCO2)C1.

What is the InChIKey of N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?

The InChIKey is XXGSKYNFDGPLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-15-5-3-6-16(13-15)19(24)22-18(8-12-28-2)20(25)23-9-4-7-17(14-23)21-26-10-11-27-21/h3,5-6,13,17-18,21H,4,7-12,14H2,1-2H3,(H,22,24).

What are the key properties of N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?

N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 406.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 56547236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).