3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C20H19F3N4O3S2 — CID 162673304

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)14-4-5-17(24-12-14)26-7-9-27(10-8-26)18(28)6-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-5,12-13H,6-11H2
InChIKeyOZPZZTOTVRAVJL-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.22
Rot. Bonds5

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 162673304) 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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID162673304
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)14-4-5-17(24-12-14)26-7-9-27(10-8-26)18(28)6-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-5,12-13H,6-11H2
InChIKeyOZPZZTOTVRAVJL-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

Analyze 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27809860
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 167585206
1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 4839897
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56510813
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 78848115
3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 55414455

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 162673304) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is OZPZZTOTVRAVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c21-20(22,23)14-4-5-17(24-12-14)26-7-9-27(10-8-26)18(28)6-11-32(29,30)16-3-1-2-15-19(16)31-13-25-15/h1-5,12-13H,6-11H2.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162673304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).