2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole

C19H23N3O2S — CID 15166311

IUPAC2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCOCCCOc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C
InChIInChI=1S/C19H23N3O2S/c1-13-5-6-15-16(11-13)22-19(21-15)25-12-17-14(2)18(7-8-20-17)24-10-4-9-23-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22)
InChIKeyCLQAGONLNMYMTQ-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.28
Rot. Bonds8

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

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole (PubChem CID 15166311) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
PubChem CID15166311
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCOCCCOc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C
InChIInChI=1S/C19H23N3O2S/c1-13-5-6-15-16(11-13)22-19(21-15)25-12-17-14(2)18(7-8-20-17)24-10-4-9-23-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22)
InChIKeyCLQAGONLNMYMTQ-UHFFFAOYSA-N
XLogP4.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.28
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-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 19710077
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
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
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propoxy]-3-methylbutanamide
CID 175195153
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 15163487
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-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 161044941

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole (CID 15166311) is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole is COCCCOc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The InChIKey is CLQAGONLNMYMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-5-6-15-16(11-13)22-19(21-15)25-12-17-14(2)18(7-8-20-17)24-10-4-9-23-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22).
What are the key properties of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole has a molecular weight of 357.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 15166311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).