N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide

C42H48ClN7O8S — CID 175912241

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 175912241) has the molecular formula C42H48ClN7O8S and a molecular weight of 846.41 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 175912241
• Molecular Formula: C42H48ClN7O8S
• Molecular Weight: 846.41 g/mol
• Exact Mass: 845.30
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)S(=O)(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C42H48ClN7O8S/c1-41(2)39(42(3,4)40(41)58-29-10-8-26(24-44)31(43)22-29)47-36(52)27-9-14-34(45-25-27)49-19-17-48(18-20-49)16-6-5-7-21-57-28-11-12-30-33(23-28)59(55,56)50(38(30)54)32-13-15-35(51)46-37(32)53/h8-12,14,22-23,25,32,39-40H,5-7,13,15-21H2,1-4H3,(H,47,52)(H,46,51,53)/t32-,39?,40?/m1/s1
• InChIKey: GTJJRQPBOWGEBP-BWOQZMKLSA-N
• XLogP: 4.54
• TPSA: 191.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.41
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
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 N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide (CID 175912241) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)S(=O)(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is GTJJRQPBOWGEBP-BWOQZMKLSA-N. The full InChI is InChI=1S/C42H48ClN7O8S/c1-41(2)39(42(3,4)40(41)58-29-10-8-26(24-44)31(43)22-29)47-36(52)27-9-14-34(45-25-27)49-19-17-48(18-20-49)16-6-5-7-21-57-28-11-12-30-33(23-28)59(55,56)50(38(30)54)32-13-15-35(51)46-37(32)53/h8-12,14,22-23,25,32,39-40H,5-7,13,15-21H2,1-4H3,(H,47,52)(H,46,51,53)/t32-,39?,40?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 846.41 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175912241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).