4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C20H20N4O2S3 — CID 16941444

IUPAC4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4nc5ccc(S(C)(=O)=O)cc5s4)CC3)nc12
InChIInChI=1S/C20H20N4O2S3/c1-13-4-3-5-16-18(13)22-20(27-16)24-10-8-23(9-11-24)19-21-15-7-6-14(29(2,25)26)12-17(15)28-19/h3-7,12H,8-11H2,1-2H3
InChIKeyIGNRZWUYILHVDT-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.94
Rot. Bonds3

About 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941444) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941444
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4nc5ccc(S(C)(=O)=O)cc5s4)CC3)nc12
InChIInChI=1S/C20H20N4O2S3/c1-13-4-3-5-16-18(13)22-20(27-16)24-10-8-23(9-11-24)19-21-15-7-6-14(29(2,25)26)12-17(15)28-19/h3-7,12H,8-11H2,1-2H3
InChIKeyIGNRZWUYILHVDT-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710
4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]benzenesulfonamide
CID 171999825
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 16938235

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941444) is 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1cccc2sc(N3CCN(c4nc5ccc(S(C)(=O)=O)cc5s4)CC3)nc12.
What is the InChIKey of 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is IGNRZWUYILHVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-13-4-3-5-16-18(13)22-20(27-16)24-10-8-23(9-11-24)19-21-15-7-6-14(29(2,25)26)12-17(15)28-19/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 444.61 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).