2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

C48H55N7O3S2 — CID 90989066

About 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 90989066) has the molecular formula C48H55N7O3S2 and a molecular weight of 842.15 g/mol. Its IUPAC name is 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 90989066
• Molecular Formula: C48H55N7O3S2
• Molecular Weight: 842.15 g/mol
• Exact Mass: 841.38
• IUPAC Name: 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
• SMILES: CCC1CNCCC1CCCOc1cccc(C(C(=O)N(c2nc(-c3ccncc3)cs2)c2nc(-c3ccncc3)cs2)c2cccc(OCCCC3CCNCC3)c2)c1
• InChI: InChI=1S/C48H55N7O3S2/c1-2-35-31-52-26-15-36(35)10-6-28-58-42-12-4-9-40(30-42)45(39-8-3-11-41(29-39)57-27-5-7-34-13-20-49-21-14-34)46(56)55(47-53-43(32-59-47)37-16-22-50-23-17-37)48-54-44(33-60-48)38-18-24-51-25-19-38/h3-4,8-9,11-12,16-19,22-25,29-30,32-36,45,49,52H,2,5-7,10,13-15,20-21,26-28,31H2,1H3
• InChIKey: VHTYKLZNSLUWQI-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.15
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (CID 90989066) is 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is CCC1CNCCC1CCCOc1cccc(C(C(=O)N(c2nc(-c3ccncc3)cs2)c2nc(-c3ccncc3)cs2)c2cccc(OCCCC3CCNCC3)c2)c1.

What is the InChIKey of 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?

The InChIKey is VHTYKLZNSLUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N7O3S2/c1-2-35-31-52-26-15-36(35)10-6-28-58-42-12-4-9-40(30-42)45(39-8-3-11-41(29-39)57-27-5-7-34-13-20-49-21-14-34)46(56)55(47-53-43(32-59-47)37-16-22-50-23-17-37)48-54-44(33-60-48)38-18-24-51-25-19-38/h3-4,8-9,11-12,16-19,22-25,29-30,32-36,45,49,52H,2,5-7,10,13-15,20-21,26-28,31H2,1H3.

What are the key properties of 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?

2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 842.15 g/mol, XLogP of 10.17, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90989066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).