2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C22H22N4S3 — CID 19075199

IUPAC2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCCSc2ccncc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4S3/c1-16-20(15-29-22-25-18-5-2-3-6-19(18)26-22)24-12-9-21(16)28-14-4-13-27-17-7-10-23-11-8-17/h2-3,5-12H,4,13-15H2,1H3,(H,25,26)
InChIKeySODWUAPTVFTWEE-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.23
Rot. Bonds9

About 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 19075199) has the molecular formula C22H22N4S3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID19075199
Molecular FormulaC22H22N4S3
Molecular Weight438.65 g/mol
Exact Mass438.10
IUPAC Name2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCCSc2ccncc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4S3/c1-16-20(15-29-22-25-18-5-2-3-6-19(18)26-22)24-12-9-21(16)28-14-4-13-27-17-7-10-23-11-8-17/h2-3,5-12H,4,13-15H2,1H3,(H,25,26)
InChIKeySODWUAPTVFTWEE-UHFFFAOYSA-N
XLogP6.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole with MolForge

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Related Compounds

3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
CID 67583920
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 67699106
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 19075199) is 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(SCCCSc2ccncc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is SODWUAPTVFTWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S3/c1-16-20(15-29-22-25-18-5-2-3-6-19(18)26-22)24-12-9-21(16)28-14-4-13-27-17-7-10-23-11-8-17/h2-3,5-12H,4,13-15H2,1H3,(H,25,26).
What are the key properties of 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 438.65 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 19075199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).