4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

C20H23N3O4S2 — CID 16937154

IUPAC4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C20H23N3O4S2/c1-14-4-6-15(7-5-14)29(24,25)23-12-10-22(11-13-23)20-21-18-16(26-2)8-9-17(27-3)19(18)28-20/h4-9H,10-13H2,1-3H3
InChIKeyDGBLQIXAIQKRHF-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.13
Rot. Bonds5

About 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 16937154) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID16937154
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C20H23N3O4S2/c1-14-4-6-15(7-5-14)29(24,25)23-12-10-22(11-13-23)20-21-18-16(26-2)8-9-17(27-3)19(18)28-20/h4-9H,10-13H2,1-3H3
InChIKeyDGBLQIXAIQKRHF-UHFFFAOYSA-N
XLogP3.13
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16937364
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 16861826
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 16937154) is 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12.
What is the InChIKey of 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is DGBLQIXAIQKRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-14-4-6-15(7-5-14)29(24,25)23-12-10-22(11-13-23)20-21-18-16(26-2)8-9-17(27-3)19(18)28-20/h4-9H,10-13H2,1-3H3.
What are the key properties of 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 433.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16937154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).