5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C25H20N4O2S — CID 158927331

About 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 158927331) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• PubChem CID: 158927331
• Molecular Formula: C25H20N4O2S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.13
• IUPAC Name: 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)[C@H](c2ccc3ccoc3c2)C(=O)N1C
• InChI: InChI=1S/C25H20N4O2S/c1-25(21-9-19(14-32-21)18-7-15(11-26)12-28-13-18)10-22(27)29(2)24(30)23(25)17-4-3-16-5-6-31-20(16)8-17/h3-9,12-14,23,27H,10H2,1-2H3/b27-22-/t23-,25-/m1/s1
• InChIKey: JIPMROIPNYTXHO-JYLZFXOJSA-N
• XLogP: 5.31
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 158927331) is 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)[C@H](c2ccc3ccoc3c2)C(=O)N1C.

What is the InChIKey of 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The InChIKey is JIPMROIPNYTXHO-JYLZFXOJSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-25(21-9-19(14-32-21)18-7-15(11-26)12-28-13-18)10-22(27)29(2)24(30)23(25)17-4-3-16-5-6-31-20(16)8-17/h3-9,12-14,23,27H,10H2,1-2H3/b27-22-/t23-,25-/m1/s1.

What are the key properties of 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158927331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).