2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

C19H21N3O2S2 — CID 32678854

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H21N3O2S2/c1-14-7-8-15(2)18(13-14)26(23,24)22-11-9-21(10-12-22)19-20-16-5-3-4-6-17(16)25-19/h3-8,13H,9-12H2,1-2H3
InChIKeyVUKHJPCUULUNGE-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.42
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 32678854) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID32678854
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H21N3O2S2/c1-14-7-8-15(2)18(13-14)26(23,24)22-11-9-21(10-12-22)19-20-16-5-3-4-6-17(16)25-19/h3-8,13H,9-12H2,1-2H3
InChIKeyVUKHJPCUULUNGE-UHFFFAOYSA-N
XLogP3.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678883
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 53052250
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1455381
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
CID 1252182
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2491762
1-(2,5-dimethylphenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507127
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 32678854) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VUKHJPCUULUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-14-7-8-15(2)18(13-14)26(23,24)22-11-9-21(10-12-22)19-20-16-5-3-4-6-17(16)25-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 387.53 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 32678854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).