4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole

C16H20BrN3O3S2 — CID 31841340

IUPAC4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C16H20BrN3O3S2/c1-12-18-14(11-24-12)10-19-5-7-20(8-6-19)25(21,22)16-9-13(17)3-4-15(16)23-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyZMRYQXCXJFIXMB-UHFFFAOYSA-N
MW446.39 g/mol
LogP2.73
Rot. Bonds5

About 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 31841340) has the molecular formula C16H20BrN3O3S2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID31841340
Molecular FormulaC16H20BrN3O3S2
Molecular Weight446.39 g/mol
Exact Mass445.01
IUPAC Name4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C16H20BrN3O3S2/c1-12-18-14(11-24-12)10-19-5-7-20(8-6-19)25(21,22)16-9-13(17)3-4-15(16)23-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyZMRYQXCXJFIXMB-UHFFFAOYSA-N
XLogP2.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole 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-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 95752273
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31841346
1-(5-bromo-2-fluorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 60609489
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
2-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463699
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 38470437

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 31841340) is 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole is COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is ZMRYQXCXJFIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S2/c1-12-18-14(11-24-12)10-19-5-7-20(8-6-19)25(21,22)16-9-13(17)3-4-15(16)23-2/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 446.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 31841340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).