2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride

C23H31ClN6OS3 — CID 10256727

IUPAC2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C23H30N6OS3.ClH/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23;/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30);1H
InChIKeyFIESYXUDBWMLRP-UHFFFAOYSA-N
MW539.20 g/mol
LogP4.48
Rot. Bonds9

About 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride (PubChem CID 10256727) has the molecular formula C23H31ClN6OS3 and a molecular weight of 539.20 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
PubChem CID10256727
Molecular FormulaC23H31ClN6OS3
Molecular Weight539.20 g/mol
Exact Mass538.14
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
SMILESCSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C23H30N6OS3.ClH/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23;/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30);1H
InChIKeyFIESYXUDBWMLRP-UHFFFAOYSA-N
XLogP4.48
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.20
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride 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-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22247154
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
CID 21087335
1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea
CID 22272643
2-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]pentanamide
CID 22592169
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 25341486
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
CID 22592154
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
CID 10384617
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 22272817
2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
CID 141292134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride (CID 10256727) is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride is CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride?
The InChIKey is FIESYXUDBWMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS3.ClH/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23;/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30);1H.
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride?
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride has a molecular weight of 539.20 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 10256727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).