N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide

C42H42F4N8O2S2 — CID 171529833

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide (PubChem CID 171529833) has the molecular formula C42H42F4N8O2S2 and a molecular weight of 830.98 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
• PubChem CID: 171529833
• Molecular Formula: C42H42F4N8O2S2
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.28
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
• SMILES: CN(C)c1ccc(N2CC(C(=O)Nc3nc4c(F)cc(F)cc4s3)CC(c3cc(N(C)C)cc(N4CCCC(C(=O)Nc5nc6c(F)cc(F)cc6s5)C4)c3)C2)cc1
• InChI: InChI=1S/C42H42F4N8O2S2/c1-51(2)29-7-9-30(10-8-29)54-21-25(12-26(22-54)40(56)50-42-48-38-34(46)16-28(44)18-36(38)58-42)24-13-31(52(3)4)19-32(14-24)53-11-5-6-23(20-53)39(55)49-41-47-37-33(45)15-27(43)17-35(37)57-41/h7-10,13-19,23,25-26H,5-6,11-12,20-22H2,1-4H3,(H,47,49,55)(H,48,50,56)
• InChIKey: BDNHROLGSCXUHB-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide (CID 171529833) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide is CN(C)c1ccc(N2CC(C(=O)Nc3nc4c(F)cc(F)cc4s3)CC(c3cc(N(C)C)cc(N4CCCC(C(=O)Nc5nc6c(F)cc(F)cc6s5)C4)c3)C2)cc1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide?

The InChIKey is BDNHROLGSCXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N8O2S2/c1-51(2)29-7-9-30(10-8-29)54-21-25(12-26(22-54)40(56)50-42-48-38-34(46)16-28(44)18-36(38)58-42)24-13-31(52(3)4)19-32(14-24)53-11-5-6-23(20-53)39(55)49-41-47-37-33(45)15-27(43)17-35(37)57-41/h7-10,13-19,23,25-26H,5-6,11-12,20-22H2,1-4H3,(H,47,49,55)(H,48,50,56).

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 830.98 g/mol, XLogP of 8.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 171529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).