1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone

C23H31N4OS+ — CID 7305609

IUPAC1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H30N4OS/c28-21(15-29-22-24-19-3-1-2-4-20(19)25-22)26-5-7-27(8-6-26)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,25)/p+1
InChIKeyBRIDMNYKWPBDTM-UHFFFAOYSA-O
MW411.60 g/mol
LogP2.35
Rot. Bonds4

About 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone

1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone (PubChem CID 7305609) has the molecular formula C23H31N4OS+ and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
PubChem CID7305609
Molecular FormulaC23H31N4OS+
Molecular Weight411.60 g/mol
Exact Mass411.22
IUPAC Name1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H30N4OS/c28-21(15-29-22-24-19-3-1-2-4-20(19)25-22)26-5-7-27(8-6-26)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,25)/p+1
InChIKeyBRIDMNYKWPBDTM-UHFFFAOYSA-O
XLogP2.35
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone 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-(1-adamantylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 3498003
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34121992
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078
N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 7326937
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
CID 9117203
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 25341486
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
CID 2828877
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone (CID 7305609) is 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone?
The InChIKey is BRIDMNYKWPBDTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4OS/c28-21(15-29-22-24-19-3-1-2-4-20(19)25-22)26-5-7-27(8-6-26)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,25)/p+1.
What are the key properties of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone?
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone has a molecular weight of 411.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 7305609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).