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

C24H25BrN4OS — CID 67742413

IUPAC2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
SMILESCc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25BrN4OS/c1-17-22(16-31-24-27-20-5-3-4-6-21(20)28-24)26-12-11-23(17)30-14-13-29(2)15-18-7-9-19(25)10-8-18/h3-12H,13-16H2,1-2H3,(H,27,28)
InChIKeyHJQMJWCSFGMESC-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.83
Rot. Bonds9

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

2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine (PubChem CID 67742413) has the molecular formula C24H25BrN4OS and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
PubChem CID67742413
Molecular FormulaC24H25BrN4OS
Molecular Weight497.46 g/mol
Exact Mass496.09
IUPAC Name2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
SMILESCc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25BrN4OS/c1-17-22(16-31-24-27-20-5-3-4-6-21(20)28-24)26-12-11-23(17)30-14-13-29(2)15-18-7-9-19(25)10-8-18/h3-12H,13-16H2,1-2H3,(H,27,28)
InChIKeyHJQMJWCSFGMESC-UHFFFAOYSA-N
XLogP5.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 139607184
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
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine
CID 67587606
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
CID 19962971

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine (CID 67742413) is 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine is Cc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine?
The InChIKey is HJQMJWCSFGMESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4OS/c1-17-22(16-31-24-27-20-5-3-4-6-21(20)28-24)26-12-11-23(17)30-14-13-29(2)15-18-7-9-19(25)10-8-18/h3-12H,13-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine?
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine has a molecular weight of 497.46 g/mol, XLogP of 5.83, 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-[(4-bromophenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 67742413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).