N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide

C49H55FN10O5S — CID 176932274

About N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide

N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 176932274) has the molecular formula C49H55FN10O5S and a molecular weight of 915.11 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 176932274
• Molecular Formula: C49H55FN10O5S
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.41
• IUPAC Name: N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CN(C(=O)c1cc2c(-c3ccc(N4CCN(CCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cc([C@H]3CCCN(C(=O)CCn4ccnn4)C3)c(F)c2s1)C1CC1
• InChI: InChI=1S/C49H55FN10O5S/c1-54(34-12-13-34)48(64)42-29-38-36(28-37(45(50)46(38)66-42)33-6-4-20-58(30-33)44(62)17-21-59-22-18-51-53-59)32-8-10-35(11-9-32)57-25-23-56(24-26-57)19-3-5-31-7-14-39-41(27-31)55(2)49(65)60(39)40-15-16-43(61)52-47(40)63/h7-11,14,18,22,27-29,33-34,40H,3-6,12-13,15-17,19-21,23-26,30H2,1-2H3,(H,52,61,63)/t33-,40?/m0/s1
• InChIKey: METWOGUEOWDCFD-NTLJKDLGSA-N
• XLogP: 5.72
• TPSA: 150.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide (CID 176932274) is N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide is CN(C(=O)c1cc2c(-c3ccc(N4CCN(CCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cc([C@H]3CCCN(C(=O)CCn4ccnn4)C3)c(F)c2s1)C1CC1.

What is the InChIKey of N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is METWOGUEOWDCFD-NTLJKDLGSA-N. The full InChI is InChI=1S/C49H55FN10O5S/c1-54(34-12-13-34)48(64)42-29-38-36(28-37(45(50)46(38)66-42)33-6-4-20-58(30-33)44(62)17-21-59-22-18-51-53-59)32-8-10-35(11-9-32)57-25-23-56(24-26-57)19-3-5-31-7-14-39-41(27-31)55(2)49(65)60(39)40-15-16-43(61)52-47(40)63/h7-11,14,18,22,27-29,33-34,40H,3-6,12-13,15-17,19-21,23-26,30H2,1-2H3,(H,52,61,63)/t33-,40?/m0/s1.

What are the key properties of N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?

N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 915.11 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 176932274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).