1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C22H22ClN3O2S — CID 108743193

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-2-4-16(5-3-15)19(27)8-9-21(28)25-10-12-26(13-11-25)22-24-18-7-6-17(23)14-20(18)29-22/h2-7,14H,8-13H2,1H3
InChIKeyAELRSOYOWFIQTH-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108743193) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108743193
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-2-4-16(5-3-15)19(27)8-9-21(28)25-10-12-26(13-11-25)22-24-18-7-6-17(23)14-20(18)29-22/h2-7,14H,8-13H2,1H3
InChIKeyAELRSOYOWFIQTH-UHFFFAOYSA-N
XLogP4.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108743193) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is AELRSOYOWFIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-15-2-4-16(5-3-15)19(27)8-9-21(28)25-10-12-26(13-11-25)22-24-18-7-6-17(23)14-20(18)29-22/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 427.96 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108743193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).