N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

C41H55N3O6S — CID 169001317

About N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (PubChem CID 169001317) has the molecular formula C41H55N3O6S and a molecular weight of 717.97 g/mol. Its IUPAC name is N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• PubChem CID: 169001317
• Molecular Formula: C41H55N3O6S
• Molecular Weight: 717.97 g/mol
• Exact Mass: 717.38
• IUPAC Name: N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• SMILES: CCCCCCCOCCOCCOc1cc(-c2scnc2C)ccc1CNC(=O)C1CCCC1C(=O)C(C(C)C)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C41H55N3O6S/c1-5-6-7-8-11-19-48-20-21-49-22-23-50-36-24-30(39-29(4)43-27-51-39)17-18-31(36)25-42-40(46)35-16-12-15-34(35)38(45)37(28(2)3)44-26-32-13-9-10-14-33(32)41(44)47/h9-10,13-14,17-18,24,27-28,34-35,37H,5-8,11-12,15-16,19-23,25-26H2,1-4H3,(H,42,46)
• InChIKey: XGZKJGJDGFMNPY-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.97
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The IUPAC name of N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (CID 169001317) is N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

What is the SMILES notation for N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The canonical SMILES for N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is CCCCCCCOCCOCCOc1cc(-c2scnc2C)ccc1CNC(=O)C1CCCC1C(=O)C(C(C)C)N1Cc2ccccc2C1=O.

What is the InChIKey of N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The InChIKey is XGZKJGJDGFMNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O6S/c1-5-6-7-8-11-19-48-20-21-49-22-23-50-36-24-30(39-29(4)43-27-51-39)17-18-31(36)25-42-40(46)35-16-12-15-34(35)38(45)37(28(2)3)44-26-32-13-9-10-14-33(32)41(44)47/h9-10,13-14,17-18,24,27-28,34-35,37H,5-8,11-12,15-16,19-23,25-26H2,1-4H3,(H,42,46).

What are the key properties of N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide has a molecular weight of 717.97 g/mol, XLogP of 7.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-(2-heptoxyethoxy)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 169001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).