2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C25H27N3OS2 — CID 54467678

IUPAC2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1c(SCCCCCc2ccccc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3OS2/c1-29-24-22(18-31-25-27-20-13-7-8-14-21(20)28-25)26-16-15-23(24)30-17-9-3-6-12-19-10-4-2-5-11-19/h2,4-5,7-8,10-11,13-16H,3,6,9,12,17-18H2,1H3,(H,27,28)
InChIKeyXGCDMSPNXKCNRX-UHFFFAOYSA-N
MW449.65 g/mol
LogP6.76
Rot. Bonds11

About 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 54467678) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID54467678
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC Name2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1c(SCCCCCc2ccccc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3OS2/c1-29-24-22(18-31-25-27-20-13-7-8-14-21(20)28-25)26-16-15-23(24)30-17-9-3-6-12-19-10-4-2-5-11-19/h2,4-5,7-8,10-11,13-16H,3,6,9,12,17-18H2,1H3,(H,27,28)
InChIKeyXGCDMSPNXKCNRX-UHFFFAOYSA-N
XLogP6.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
CID 86754202
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 54467678) is 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is COc1c(SCCCCCc2ccccc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is XGCDMSPNXKCNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-29-24-22(18-31-25-27-20-13-7-8-14-21(20)28-25)26-16-15-23(24)30-17-9-3-6-12-19-10-4-2-5-11-19/h2,4-5,7-8,10-11,13-16H,3,6,9,12,17-18H2,1H3,(H,27,28).
What are the key properties of 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 449.65 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 54467678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).