5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C29H37N5O6S — CID 178004803

About 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 178004803) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• PubChem CID: 178004803
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• SMILES: CNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CC(Oc3cccc(S(=O)N4CCC(N)CC4)c3)C2)ccc1C=O
• InChI: InChI=1S/C29H37N5O6S/c1-31-28(37)27(7-4-14-35)32(2)29(38)26-15-22(9-8-20(26)19-36)33-17-24(18-33)40-23-5-3-6-25(16-23)41(39)34-12-10-21(30)11-13-34/h3,5-6,8-9,14-16,19,21,24,27H,4,7,10-13,17-18,30H2,1-2H3,(H,31,37)
• InChIKey: JXOWRMRCWGJXPG-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 142.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The IUPAC name of 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 178004803) is 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

What is the SMILES notation for 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The canonical SMILES for 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CC(Oc3cccc(S(=O)N4CCC(N)CC4)c3)C2)ccc1C=O.

What is the InChIKey of 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The InChIKey is JXOWRMRCWGJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-31-28(37)27(7-4-14-35)32(2)29(38)26-15-22(9-8-20(26)19-36)33-17-24(18-33)40-23-5-3-6-25(16-23)41(39)34-12-10-21(30)11-13-34/h3,5-6,8-9,14-16,19,21,24,27H,4,7,10-13,17-18,30H2,1-2H3,(H,31,37).

What are the key properties of 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 583.71 g/mol, XLogP of 1.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenoxy]azetidin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 178004803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).