2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C32H43N7O3S — CID 178004610

About 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 178004610) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 178004610
• Molecular Formula: C32H43N7O3S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.31
• IUPAC Name: 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc(N3CCN(C4CN(c5cccc(SN6CCC(N)CC6)c5)C4)CC3)ccc2C1=O
• InChI: InChI=1S/C32H43N7O3S/c1-34-31(41)30(6-3-17-40)39-20-23-18-26(7-8-29(23)32(39)42)35-13-15-36(16-14-35)27-21-37(22-27)25-4-2-5-28(19-25)43-38-11-9-24(33)10-12-38/h2,4-5,7-8,17-19,24,27,30H,3,6,9-16,20-22,33H2,1H3,(H,34,41)
• InChIKey: OZZWORFWNWQUIH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 105.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 178004610) is 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(N3CCN(C4CN(c5cccc(SN6CCC(N)CC6)c5)C4)CC3)ccc2C1=O.

What is the InChIKey of 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is OZZWORFWNWQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3S/c1-34-31(41)30(6-3-17-40)39-20-23-18-26(7-8-29(23)32(39)42)35-13-15-36(16-14-35)27-21-37(22-27)25-4-2-5-28(19-25)43-38-11-9-24(33)10-12-38/h2,4-5,7-8,17-19,24,27,30H,3,6,9-16,20-22,33H2,1H3,(H,34,41).

What are the key properties of 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 605.81 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178004610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).