5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride

C31H36Cl2N4O4S — CID 87498529

About 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride

5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride (PubChem CID 87498529) has the molecular formula C31H36Cl2N4O4S and a molecular weight of 631.63 g/mol. Its IUPAC name is 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride
• PubChem CID: 87498529
• Molecular Formula: C31H36Cl2N4O4S
• Molecular Weight: 631.63 g/mol
• Exact Mass: 630.18
• IUPAC Name: 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride
• SMILES: CCCCc1ccc(CCOc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1N.Cl.Cl
• InChI: InChI=1S/C31H34N4O4S.2ClH/c1-3-4-5-22-9-6-21(16-25(22)32)14-15-38-24-12-13-26-27(18-24)35(2)29(33-26)19-39-23-10-7-20(8-11-23)17-28-30(36)34-31(37)40-28;;/h6-13,16,18,28H,3-5,14-15,17,19,32H2,1-2H3,(H,34,36,37);2*1H
• InChIKey: YWFPBUHNHYAEJL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride?

The IUPAC name of 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride (CID 87498529) is 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride.

What is the SMILES notation for 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride?

The canonical SMILES for 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride is CCCCc1ccc(CCOc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1N.Cl.Cl.

What is the InChIKey of 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride?

The InChIKey is YWFPBUHNHYAEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S.2ClH/c1-3-4-5-22-9-6-21(16-25(22)32)14-15-38-24-12-13-26-27(18-24)35(2)29(33-26)19-39-23-10-7-20(8-11-23)17-28-30(36)34-31(37)40-28;;/h6-13,16,18,28H,3-5,14-15,17,19,32H2,1-2H3,(H,34,36,37);2*1H.

What are the key properties of 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride?

5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride has a molecular weight of 631.63 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-[2-(3-amino-4-butylphenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 87498529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).