5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C55H58ClN11O6S2 — CID 166555875

About 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166555875) has the molecular formula C55H58ClN11O6S2 and a molecular weight of 1068.73 g/mol. Its IUPAC name is 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 166555875
• Molecular Formula: C55H58ClN11O6S2
• Molecular Weight: 1068.73 g/mol
• Exact Mass: 1067.37
• IUPAC Name: 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCCS(=O)c3ccc(Cc4nc(C(=O)N[C@H]5COc6ccccc6N(C)C5=O)n[nH]4)cc3)c2)C[C@@H]1C
• InChI: InChI=1S/C55H58ClN11O6S2/c1-32-19-37(56)21-41(40-15-16-57-45-22-38(74-50(40)45)29-67-53(69)42-23-43(42)54(67)70)44(32)30-66-33(2)25-64(26-34(66)3)27-36-24-58-65(28-36)17-7-8-18-75(72)39-13-11-35(12-14-39)20-49-60-51(62-61-49)52(68)59-46-31-73-48-10-6-5-9-47(48)63(4)55(46)71/h5-6,9-16,19,21-22,24,28,33-34,42-43,46H,7-8,17-18,20,23,25-27,29-31H2,1-4H3,(H,59,68)(H,60,61,62)/t33-,34-,42?,43?,46-,75?/m0/s1
• InChIKey: OTEHKTICRLBOJD-GEFXXELVSA-N
• XLogP: 7.17
• TPSA: 191.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.73
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 166555875) is 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCCS(=O)c3ccc(Cc4nc(C(=O)N[C@H]5COc6ccccc6N(C)C5=O)n[nH]4)cc3)c2)C[C@@H]1C.

What is the InChIKey of 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is OTEHKTICRLBOJD-GEFXXELVSA-N. The full InChI is InChI=1S/C55H58ClN11O6S2/c1-32-19-37(56)21-41(40-15-16-57-45-22-38(74-50(40)45)29-67-53(69)42-23-43(42)54(67)70)44(32)30-66-33(2)25-64(26-34(66)3)27-36-24-58-65(28-36)17-7-8-18-75(72)39-13-11-35(12-14-39)20-49-60-51(62-61-49)52(68)59-46-31-73-48-10-6-5-9-47(48)63(4)55(46)71/h5-6,9-16,19,21-22,24,28,33-34,42-43,46H,7-8,17-18,20,23,25-27,29-31H2,1-4H3,(H,59,68)(H,60,61,62)/t33-,34-,42?,43?,46-,75?/m0/s1.

What are the key properties of 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 1068.73 g/mol, XLogP of 7.17, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]butylsulfinyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).