[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate

C22H30BrN5O3S — CID 69204439

IUPAC[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate
SMILESCOc1ccc(Br)cc1CSc1nccnc1N1CCN(CCC[N+](C)(C)C(=O)[O-])CC1
InChIInChI=1S/C22H30BrN5O3S/c1-28(2,22(29)30)14-4-9-26-10-12-27(13-11-26)20-21(25-8-7-24-20)32-16-17-15-18(23)5-6-19(17)31-3/h5-8,15H,4,9-14,16H2,1-3H3
InChIKeyWRYSXJMJTJFFMH-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.47
Rot. Bonds9

About [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate

[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate (PubChem CID 69204439) has the molecular formula C22H30BrN5O3S and a molecular weight of 524.49 g/mol. Its IUPAC name is [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate.

Molecular Properties

Compound Name[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate
PubChem CID69204439
Molecular FormulaC22H30BrN5O3S
Molecular Weight524.49 g/mol
Exact Mass523.13
IUPAC Name[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate
SMILESCOc1ccc(Br)cc1CSc1nccnc1N1CCN(CCC[N+](C)(C)C(=O)[O-])CC1
InChIInChI=1S/C22H30BrN5O3S/c1-28(2,22(29)30)14-4-9-26-10-12-27(13-11-26)20-21(25-8-7-24-20)32-16-17-15-18(23)5-6-19(17)31-3/h5-8,15H,4,9-14,16H2,1-3H3
InChIKeyWRYSXJMJTJFFMH-UHFFFAOYSA-N
XLogP2.47
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate 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

[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]morpholin-2-yl]methanamine
CID 22744892
2-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoxalin-2-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 20628434
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline
CID 22744916
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-(5-bromo-2-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392447
N-(2,4-dimethoxyphenyl)-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919448
methyl 4-[4-(3-amino-2-pyridinyl)piperazin-1-yl]butanoate
CID 43462177
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate?
The IUPAC name of [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate (CID 69204439) is [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate.
What is the SMILES notation for [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate?
The canonical SMILES for [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate is COc1ccc(Br)cc1CSc1nccnc1N1CCN(CCC[N+](C)(C)C(=O)[O-])CC1.
What is the InChIKey of [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate?
The InChIKey is WRYSXJMJTJFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O3S/c1-28(2,22(29)30)14-4-9-26-10-12-27(13-11-26)20-21(25-8-7-24-20)32-16-17-15-18(23)5-6-19(17)31-3/h5-8,15H,4,9-14,16H2,1-3H3.
What are the key properties of [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate?
[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate has a molecular weight of 524.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate is sourced from PubChem (CID 69204439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).