2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline

C20H23BrN4OS — CID 22744916

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline
SMILESCOc1ccc(Br)cc1CSc1nc2c(nc1N1CCNCC1)=CCCC=2
InChIInChI=1S/C20H23BrN4OS/c1-26-18-7-6-15(21)12-14(18)13-27-20-19(25-10-8-22-9-11-25)23-16-4-2-3-5-17(16)24-20/h4-7,12,22H,2-3,8-11,13H2,1H3
InChIKeySVPBPRSLWASWKI-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.30
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline (PubChem CID 22744916) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline
PubChem CID22744916
Molecular FormulaC20H23BrN4OS
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline
SMILESCOc1ccc(Br)cc1CSc1nc2c(nc1N1CCNCC1)=CCCC=2
InChIInChI=1S/C20H23BrN4OS/c1-26-18-7-6-15(21)12-14(18)13-27-20-19(25-10-8-22-9-11-25)23-16-4-2-3-5-17(16)24-20/h4-7,12,22H,2-3,8-11,13H2,1H3
InChIKeySVPBPRSLWASWKI-UHFFFAOYSA-N
XLogP2.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
2-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoxalin-2-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 20628434
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792751
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperazine-1-sulfonamide
CID 61254577
[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]morpholin-2-yl]methanamine
CID 22744892
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
[3-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyrazin-2-yl]piperazin-1-yl]propyl-dimethylazaniumyl]formate
CID 69204439
5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229876
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
CID 69237606

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline (CID 22744916) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline is COc1ccc(Br)cc1CSc1nc2c(nc1N1CCNCC1)=CCCC=2.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline?
The InChIKey is SVPBPRSLWASWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4OS/c1-26-18-7-6-15(21)12-14(18)13-27-20-19(25-10-8-22-9-11-25)23-16-4-2-3-5-17(16)24-20/h4-7,12,22H,2-3,8-11,13H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline has a molecular weight of 447.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-piperazin-1-yl-6,7-dihydroquinoxaline is sourced from PubChem (CID 22744916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).