2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine

C28H32N6S2 — CID 138649320

IUPAC2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1ccc2nc(-c3ccc(-c4nc5ccc(SCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C28H32N6S2/c1-33(2)13-15-35-21-9-11-23-25(17-21)31-27(29-23)19-5-7-20(8-6-19)28-30-24-12-10-22(18-26(24)32-28)36-16-14-34(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyNPEXPXBULZRQKX-UHFFFAOYSA-N
MW516.74 g/mol
LogP6.08
Rot. Bonds10

About 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine

2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 138649320) has the molecular formula C28H32N6S2 and a molecular weight of 516.74 g/mol. Its IUPAC name is 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine
PubChem CID138649320
Molecular FormulaC28H32N6S2
Molecular Weight516.74 g/mol
Exact Mass516.21
IUPAC Name2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1ccc2nc(-c3ccc(-c4nc5ccc(SCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C28H32N6S2/c1-33(2)13-15-35-21-9-11-23-25(17-21)31-27(29-23)19-5-7-20(8-6-19)28-30-24-12-10-22(18-26(24)32-28)36-16-14-34(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyNPEXPXBULZRQKX-UHFFFAOYSA-N
XLogP6.08
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine
CID 158725445
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
6-fluoro-2-(4-methylsulfanylphenyl)-1H-benzimidazole
CID 112730258
2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea
CID 138648973
2-(4-propylsulfanylphenyl)-3H-imidazo[4,5-c]pyridine
CID 19821990
1-[4-[[2-[4-[6-[[4-[(dimethylamino)methyl]phenyl]methoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 138649430
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[2-[2-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 138649300
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 138618216

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine (CID 138649320) is 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSc1ccc2nc(-c3ccc(-c4nc5ccc(SCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine?
The InChIKey is NPEXPXBULZRQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6S2/c1-33(2)13-15-35-21-9-11-23-25(17-21)31-27(29-23)19-5-7-20(8-6-19)28-30-24-12-10-22(18-26(24)32-28)36-16-14-34(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine?
2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 516.74 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 138649320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).