2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride

C16H19Cl3N4S2 — CID 67583920

IUPAC2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
SMILESCc1c(SCCCCl)ccnc1CSc1nc2ncccc2[nH]1.Cl.Cl
InChIInChI=1S/C16H17ClN4S2.2ClH/c1-11-13(18-8-5-14(11)22-9-3-6-17)10-23-16-20-12-4-2-7-19-15(12)21-16;;/h2,4-5,7-8H,3,6,9-10H2,1H3,(H,19,20,21);2*1H
InChIKeyYXKHUFVHQAGOFY-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.52
Rot. Bonds7

About 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride

2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride (PubChem CID 67583920) has the molecular formula C16H19Cl3N4S2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
PubChem CID67583920
Molecular FormulaC16H19Cl3N4S2
Molecular Weight437.85 g/mol
Exact Mass436.01
IUPAC Name2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
SMILESCc1c(SCCCCl)ccnc1CSc1nc2ncccc2[nH]1.Cl.Cl
InChIInChI=1S/C16H17ClN4S2.2ClH/c1-11-13(18-8-5-14(11)22-9-3-6-17)10-23-16-20-12-4-2-7-19-15(12)21-16;;/h2,4-5,7-8H,3,6,9-10H2,1H3,(H,19,20,21);2*1H
InChIKeyYXKHUFVHQAGOFY-UHFFFAOYSA-N
XLogP5.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride with MolForge

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Related Compounds

2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
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
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-(fluoromethylsulfanyl)-1H-imidazo[4,5-b]pyridine
CID 141354829
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-[(4-chlorophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 580871
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-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
4-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 20908483
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride?
The IUPAC name of 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride (CID 67583920) is 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride.
What is the SMILES notation for 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride?
The canonical SMILES for 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride is Cc1c(SCCCCl)ccnc1CSc1nc2ncccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride?
The InChIKey is YXKHUFVHQAGOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S2.2ClH/c1-11-13(18-8-5-14(11)22-9-3-6-17)10-23-16-20-12-4-2-7-19-15(12)21-16;;/h2,4-5,7-8H,3,6,9-10H2,1H3,(H,19,20,21);2*1H.
What are the key properties of 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride?
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride has a molecular weight of 437.85 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride is sourced from PubChem (CID 67583920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).