1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C22H23F2N3OS2 — CID 16838873

IUPAC1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C22H23F2N3OS2/c1-14(2)29-17-5-3-15(4-6-17)11-20(28)26-7-9-27(10-8-26)22-25-21-18(24)12-16(23)13-19(21)30-22/h3-6,12-14H,7-11H2,1-2H3
InChIKeyHECCWBYKXXXAFW-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 16838873) has the molecular formula C22H23F2N3OS2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID16838873
Molecular FormulaC22H23F2N3OS2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C22H23F2N3OS2/c1-14(2)29-17-5-3-15(4-6-17)11-20(28)26-7-9-27(10-8-26)22-25-21-18(24)12-16(23)13-19(21)30-22/h3-6,12-14H,7-11H2,1-2H3
InChIKeyHECCWBYKXXXAFW-UHFFFAOYSA-N
XLogP4.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876
2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116458
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 43982569
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 16838873) is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is HECCWBYKXXXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3OS2/c1-14(2)29-17-5-3-15(4-6-17)11-20(28)26-7-9-27(10-8-26)22-25-21-18(24)12-16(23)13-19(21)30-22/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 447.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 16838873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).