2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine

C25H28N4OS — CID 67742430

IUPAC2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(C)CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)cc1
InChIInChI=1S/C25H28N4OS/c1-18-8-10-20(11-9-18)16-29(3)14-15-30-24-12-13-26-23(19(24)2)17-31-25-27-21-6-4-5-7-22(21)28-25/h4-13H,14-17H2,1-3H3,(H,27,28)
InChIKeyAGSOMLMANKBUTE-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.38
Rot. Bonds9

About 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine

2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine (PubChem CID 67742430) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
PubChem CID67742430
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(C)CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)cc1
InChIInChI=1S/C25H28N4OS/c1-18-8-10-20(11-9-18)16-29(3)14-15-30-24-12-13-26-23(19(24)2)17-31-25-27-21-6-4-5-7-22(21)28-25/h4-13H,14-17H2,1-3H3,(H,27,28)
InChIKeyAGSOMLMANKBUTE-UHFFFAOYSA-N
XLogP5.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine with MolForge

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Related Compounds

2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 139607184
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
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
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
CID 19962971
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
N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide
CID 176993216

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine (CID 67742430) is 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine is Cc1ccc(CN(C)CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)cc1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine?
The InChIKey is AGSOMLMANKBUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-18-8-10-20(11-9-18)16-29(3)14-15-30-24-12-13-26-23(19(24)2)17-31-25-27-21-6-4-5-7-22(21)28-25/h4-13H,14-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine?
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine has a molecular weight of 432.59 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 67742430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).