3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C21H22FN3O3S3 — CID 25320465

IUPAC3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3O3S3/c1-31(27,28)17-6-7-18-19(14-17)30-21(23-18)25-11-9-24(10-12-25)20(26)8-13-29-16-4-2-15(22)3-5-16/h2-7,14H,8-13H2,1H3
InChIKeyZPSSKWQCSLKYMX-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.67
Rot. Bonds6

About 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 25320465) has the molecular formula C21H22FN3O3S3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID25320465
Molecular FormulaC21H22FN3O3S3
Molecular Weight479.62 g/mol
Exact Mass479.08
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3O3S3/c1-31(27,28)17-6-7-18-19(14-17)30-21(23-18)25-11-9-24(10-12-25)20(26)8-13-29-16-4-2-15(22)3-5-16/h2-7,14H,8-13H2,1H3
InChIKeyZPSSKWQCSLKYMX-UHFFFAOYSA-N
XLogP3.67
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
3-(4-fluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535575
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 25320465) is 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)sc2c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZPSSKWQCSLKYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S3/c1-31(27,28)17-6-7-18-19(14-17)30-21(23-18)25-11-9-24(10-12-25)20(26)8-13-29-16-4-2-15(22)3-5-16/h2-7,14H,8-13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 479.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 25320465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).