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

C20H19F3N4O3S2 — CID 162673980

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)17-12-14(4-6-24-17)26-7-9-27(10-8-26)18(28)5-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-4,6,12-13H,5,7-11H2
InChIKeyQCYHZNPSXFPJLF-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.22
Rot. Bonds5

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

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 162673980) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID162673980
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)17-12-14(4-6-24-17)26-7-9-27(10-8-26)18(28)5-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-4,6,12-13H,5,7-11H2
InChIKeyQCYHZNPSXFPJLF-UHFFFAOYSA-N
XLogP3.22
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 149334645
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 152932795
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
CID 159270788
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]propan-1-one
CID 161179206
4-[4-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 162648854
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 162673304
6-[1-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 162663037
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one
CID 162671792
6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
CID 162677242
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one
CID 147972789
4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 162658118
1,3-Benzothiazol-2-yl-[4-(4-pyridyl)piperazin-1-yl]methanone
CID 127045816

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one (CID 162673980) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is QCYHZNPSXFPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c21-20(22,23)17-12-14(4-6-24-17)26-7-9-27(10-8-26)18(28)5-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-4,6,12-13H,5,7-11H2.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 484.53 g/mol, XLogP of 3.22, 5 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-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162673980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).