6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C26H29N3OS2 — CID 54082493

IUPAC6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCc4ccc(C)cc4)c3C)[nH]c2c1
InChIInChI=1S/C26H29N3OS2/c1-18-7-9-20(10-8-18)6-4-5-15-31-25-13-14-27-24(19(25)2)17-32-26-28-22-12-11-21(30-3)16-23(22)29-26/h7-14,16H,4-6,15,17H2,1-3H3,(H,28,29)
InChIKeyMOBVUMIVZHGTDL-UHFFFAOYSA-N
MW463.67 g/mol
LogP6.99
Rot. Bonds10

About 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 54082493) has the molecular formula C26H29N3OS2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID54082493
Molecular FormulaC26H29N3OS2
Molecular Weight463.67 g/mol
Exact Mass463.18
IUPAC Name6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCc4ccc(C)cc4)c3C)[nH]c2c1
InChIInChI=1S/C26H29N3OS2/c1-18-7-9-20(10-8-18)6-4-5-15-31-25-13-14-27-24(19(25)2)17-32-26-28-22-12-11-21(30-3)16-23(22)29-26/h7-14,16H,4-6,15,17H2,1-3H3,(H,28,29)
InChIKeyMOBVUMIVZHGTDL-UHFFFAOYSA-N
XLogP6.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 54082493) is 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3nccc(SCCCCc4ccc(C)cc4)c3C)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is MOBVUMIVZHGTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS2/c1-18-7-9-20(10-8-18)6-4-5-15-31-25-13-14-27-24(19(25)2)17-32-26-28-22-12-11-21(30-3)16-23(22)29-26/h7-14,16H,4-6,15,17H2,1-3H3,(H,28,29).
What are the key properties of 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 463.67 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 54082493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).