1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol

C21H26N4S — CID 57314747

IUPAC1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol
SMILESCN1CCN(CC(S)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4S/c1-23-11-13-24(14-12-23)16-20(26)21-22-18-9-5-6-10-19(18)25(21)15-17-7-3-2-4-8-17/h2-10,20,26H,11-16H2,1H3
InChIKeyKZIGOKMLEMZAES-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.30
Rot. Bonds5

About 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol

1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol (PubChem CID 57314747) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol
PubChem CID57314747
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol
SMILESCN1CCN(CC(S)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4S/c1-23-11-13-24(14-12-23)16-20(26)21-22-18-9-5-6-10-19(18)25(21)15-17-7-3-2-4-8-17/h2-10,20,26H,11-16H2,1H3
InChIKeyKZIGOKMLEMZAES-UHFFFAOYSA-N
XLogP3.30
TPSA24.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
CID 90040298
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
1-[(4-tert-butylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
CID 18885452
1-benzyl-2-chlorobenzimidazole
CID 3821987
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
(R)-(1-benzylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 7007591
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
1-(4-benzylpiperazin-1-yl)propane-2-thiol
CID 88685831

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol?
The IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol (CID 57314747) is 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol.
What is the SMILES notation for 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol?
The canonical SMILES for 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol is CN1CCN(CC(S)c2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol?
The InChIKey is KZIGOKMLEMZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-23-11-13-24(14-12-23)16-20(26)21-22-18-9-5-6-10-19(18)25(21)15-17-7-3-2-4-8-17/h2-10,20,26H,11-16H2,1H3.
What are the key properties of 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol?
1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol has a molecular weight of 366.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylbenzimidazol-2-yl)-2-(4-methylpiperazin-1-yl)ethanethiol is sourced from PubChem (CID 57314747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).