4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide

C37H39FN6O4S — CID 176932978

About 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide

4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 176932978) has the molecular formula C37H39FN6O4S and a molecular weight of 682.82 g/mol. Its IUPAC name is 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide
• PubChem CID: 176932978
• Molecular Formula: C37H39FN6O4S
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.27
• IUPAC Name: 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(N4CCN(CCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)ccc(F)c2s1
• InChI: InChI=1S/C37H39FN6O4S/c1-40(2)36(47)31-22-27-26(13-14-28(38)34(27)49-31)23-9-11-25(12-10-23)43-20-18-42(19-21-43)17-5-7-24-6-4-8-29-33(24)41(3)37(48)44(29)30-15-16-32(45)39-35(30)46/h4,6,8-14,22,30H,5,7,15-21H2,1-3H3,(H,39,45,46)
• InChIKey: KFCCGAOKFTUGPI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 176932978) is 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(N4CCN(CCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)ccc(F)c2s1.

What is the InChIKey of 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The InChIKey is KFCCGAOKFTUGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O4S/c1-40(2)36(47)31-22-27-26(13-14-28(38)34(27)49-31)23-9-11-25(12-10-23)43-20-18-42(19-21-43)17-5-7-24-6-4-8-29-33(24)41(3)37(48)44(29)30-15-16-32(45)39-35(30)46/h4,6,8-14,22,30H,5,7,15-21H2,1-3H3,(H,39,45,46).

What are the key properties of 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide?

4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 682.82 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 176932978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).