2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole

C20H23N3O3S2 — CID 16937364

IUPAC2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-4-5-15(2)19-18(14)21-20(27-19)22-10-12-23(13-11-22)28(24,25)17-8-6-16(26-3)7-9-17/h4-9H,10-13H2,1-3H3
InChIKeyDNIGQULGTAQWJW-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.43
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole (PubChem CID 16937364) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
PubChem CID16937364
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-4-5-15(2)19-18(14)21-20(27-19)22-10-12-23(13-11-22)28(24,25)17-8-6-16(26-3)7-9-17/h4-9H,10-13H2,1-3H3
InChIKeyDNIGQULGTAQWJW-UHFFFAOYSA-N
XLogP3.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937154
2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16941566
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-pyridin-4-yl-1,3-thiazole
CID 25191882
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780892
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137169212

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole (CID 16937364) is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole is COc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?
The InChIKey is DNIGQULGTAQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-4-5-15(2)19-18(14)21-20(27-19)22-10-12-23(13-11-22)28(24,25)17-8-6-16(26-3)7-9-17/h4-9H,10-13H2,1-3H3.
What are the key properties of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 417.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 16937364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).