3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one

C21H22F2N4O3S2 — CID 167666893

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(F)(F)c1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIInChI=1S/C21H22F2N4O3S2/c1-21(22,23)18-13-15(5-7-24-18)26-8-10-27(11-9-26)19(28)6-12-32(29,30)17-4-2-3-16-20(17)31-14-25-16/h2-5,7,13-14H,6,8-12H2,1H3
InChIKeyYLNRJSJJRIDHCE-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.32
Rot. Bonds6

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 167666893) has the molecular formula C21H22F2N4O3S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID167666893
Molecular FormulaC21H22F2N4O3S2
Molecular Weight480.56 g/mol
Exact Mass480.11
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(F)(F)c1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIInChI=1S/C21H22F2N4O3S2/c1-21(22,23)18-13-15(5-7-24-18)26-8-10-27(11-9-26)19(28)6-12-32(29,30)17-4-2-3-16-20(17)31-14-25-16/h2-5,7,13-14H,6,8-12H2,1H3
InChIKeyYLNRJSJJRIDHCE-UHFFFAOYSA-N
XLogP3.32
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 162673304
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 22421850
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
CID 15998652
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91631506
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
N-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24608650
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one (CID 167666893) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one is CC(F)(F)c1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is YLNRJSJJRIDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S2/c1-21(22,23)18-13-15(5-7-24-18)26-8-10-27(11-9-26)19(28)6-12-32(29,30)17-4-2-3-16-20(17)31-14-25-16/h2-5,7,13-14H,6,8-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 480.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167666893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).