5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide

C40H42N8O6S — CID 164567902

About 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide

5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide (PubChem CID 164567902) has the molecular formula C40H42N8O6S and a molecular weight of 762.89 g/mol. Its IUPAC name is 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
• PubChem CID: 164567902
• Molecular Formula: C40H42N8O6S
• Molecular Weight: 762.89 g/mol
• Exact Mass: 762.29
• IUPAC Name: 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
• SMILES: COc1cc2nc(C3CCC(CN(C)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)sc2cc1NC(=O)c1cncc(C#N)c1
• InChI: InChI=1S/C40H42N8O6S/c1-47(15-4-3-14-43-28-7-5-6-27-35(28)40(53)48(39(27)52)31-12-13-34(49)46-37(31)51)22-23-8-10-25(11-9-23)38-45-30-17-32(54-2)29(18-33(30)55-38)44-36(50)26-16-24(19-41)20-42-21-26/h5-7,16-18,20-21,23,25,31,43H,3-4,8-15,22H2,1-2H3,(H,44,50)(H,46,49,51)
• InChIKey: GRDPFQFBFNBJOE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 186.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?

The IUPAC name of 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide (CID 164567902) is 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide is COc1cc2nc(C3CCC(CN(C)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)sc2cc1NC(=O)c1cncc(C#N)c1.

What is the InChIKey of 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?

The InChIKey is GRDPFQFBFNBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O6S/c1-47(15-4-3-14-43-28-7-5-6-27-35(28)40(53)48(39(27)52)31-12-13-34(49)46-37(31)51)22-23-8-10-25(11-9-23)38-45-30-17-32(54-2)29(18-33(30)55-38)44-36(50)26-16-24(19-41)20-42-21-26/h5-7,16-18,20-21,23,25,31,43H,3-4,8-15,22H2,1-2H3,(H,44,50)(H,46,49,51).

What are the key properties of 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?

5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide has a molecular weight of 762.89 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 164567902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).