1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one

C26H23F2N3OS — CID 43982569

IUPAC1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C26H23F2N3OS/c27-20-15-22(28)25-23(16-20)33-26(29-25)31-13-11-30(12-14-31)24(32)17-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-16,21H,11-14,17H2
InChIKeyFSOKYQHLSXQTDV-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.45
Rot. Bonds5

About 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 43982569) has the molecular formula C26H23F2N3OS and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID43982569
Molecular FormulaC26H23F2N3OS
Molecular Weight463.55 g/mol
Exact Mass463.15
IUPAC Name1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C26H23F2N3OS/c27-20-15-22(28)25-23(16-20)33-26(29-25)31-13-11-30(12-14-31)24(32)17-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-16,21H,11-14,17H2
InChIKeyFSOKYQHLSXQTDV-UHFFFAOYSA-N
XLogP5.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116458
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838873
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983179
4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 7539639
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172898649
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 18575568
1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7292594

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 43982569) is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.
What is the InChIKey of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is FSOKYQHLSXQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3OS/c27-20-15-22(28)25-23(16-20)33-26(29-25)31-13-11-30(12-14-31)24(32)17-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-16,21H,11-14,17H2.
What are the key properties of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 463.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 43982569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).