N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine

C24H26ClN5S — CID 139746197

IUPACN'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCN(C)c1ccnc(CSc2ccc3nc[nH]c3c2)c1Cl)Cc1ccccc1
InChIInChI=1S/C24H26ClN5S/c1-29(15-18-6-4-3-5-7-18)12-13-30(2)23-10-11-26-22(24(23)25)16-31-19-8-9-20-21(14-19)28-17-27-20/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyMEQWSDREJHMUBC-UHFFFAOYSA-N
MW452.03 g/mol
LogP5.47
Rot. Bonds9

About N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine

N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine (PubChem CID 139746197) has the molecular formula C24H26ClN5S and a molecular weight of 452.03 g/mol. Its IUPAC name is N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine
PubChem CID139746197
Molecular FormulaC24H26ClN5S
Molecular Weight452.03 g/mol
Exact Mass451.16
IUPAC NameN'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCN(C)c1ccnc(CSc2ccc3nc[nH]c3c2)c1Cl)Cc1ccccc1
InChIInChI=1S/C24H26ClN5S/c1-29(15-18-6-4-3-5-7-18)12-13-30(2)23-10-11-26-22(24(23)25)16-31-19-8-9-20-21(14-19)28-17-27-20/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyMEQWSDREJHMUBC-UHFFFAOYSA-N
XLogP5.47
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.03
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine 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

N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride
CID 139746189
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone
CID 139767725
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 22911182
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine (CID 139746197) is N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine is CN(CCN(C)c1ccnc(CSc2ccc3nc[nH]c3c2)c1Cl)Cc1ccccc1.
What is the InChIKey of N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine?
The InChIKey is MEQWSDREJHMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5S/c1-29(15-18-6-4-3-5-7-18)12-13-30(2)23-10-11-26-22(24(23)25)16-31-19-8-9-20-21(14-19)28-17-27-20/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,27,28).
What are the key properties of N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine?
N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine has a molecular weight of 452.03 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139746197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).