2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide

C30H31N7O4S — CID 177059983

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide

2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide (PubChem CID 177059983) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide
• PubChem CID: 177059983
• Molecular Formula: C30H31N7O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide
• SMILES: O=C1CCC(n2cc(-c3csc(CC(=O)Nc4ccc(CN5CCC(Oc6cccnc6)CC5)cc4)c3)nn2)C(=O)N1
• InChI: InChI=1S/C30H31N7O4S/c38-28-8-7-27(30(40)33-28)37-18-26(34-35-37)21-14-25(42-19-21)15-29(39)32-22-5-3-20(4-6-22)17-36-12-9-23(10-13-36)41-24-2-1-11-31-16-24/h1-6,11,14,16,18-19,23,27H,7-10,12-13,15,17H2,(H,32,39)(H,33,38,40)
• InChIKey: GGSXZTIYZBWUKN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide (CID 177059983) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide is O=C1CCC(n2cc(-c3csc(CC(=O)Nc4ccc(CN5CCC(Oc6cccnc6)CC5)cc4)c3)nn2)C(=O)N1.

What is the InChIKey of 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide?

The InChIKey is GGSXZTIYZBWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4S/c38-28-8-7-27(30(40)33-28)37-18-26(34-35-37)21-14-25(42-19-21)15-29(39)32-22-5-3-20(4-6-22)17-36-12-9-23(10-13-36)41-24-2-1-11-31-16-24/h1-6,11,14,16,18-19,23,27H,7-10,12-13,15,17H2,(H,32,39)(H,33,38,40).

What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide?

2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide has a molecular weight of 585.69 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 177059983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).