N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide

C18H22F3N3O3S2 — CID 86898480

IUPACN-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C18H22F3N3O3S2/c1-2-29(26,27)23-13-7-9-24(10-8-13)17(25)6-5-16-22-14-11-12(18(19,20)21)3-4-15(14)28-16/h3-4,11,13,23H,2,5-10H2,1H3
InChIKeyNLZPEUGQBUERMC-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.18
Rot. Bonds6

About N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide

N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide (PubChem CID 86898480) has the molecular formula C18H22F3N3O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide
PubChem CID86898480
Molecular FormulaC18H22F3N3O3S2
Molecular Weight449.52 g/mol
Exact Mass449.11
IUPAC NameN-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C18H22F3N3O3S2/c1-2-29(26,27)23-13-7-9-24(10-8-13)17(25)6-5-16-22-14-11-12(18(19,20)21)3-4-15(14)28-16/h3-4,11,13,23H,2,5-10H2,1H3
InChIKeyNLZPEUGQBUERMC-UHFFFAOYSA-N
XLogP3.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
CID 122149110
N-[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]ethanesulfonamide
CID 110822627
2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
CID 86897594
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
N-(5-ethyl-1H-pyrazol-3-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86899011
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
N-[1-(4-oxopentanoyl)piperidin-4-yl]ethanesulfonamide
CID 65415873
N-[1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidin-4-yl]ethanesulfonamide
CID 78958031
2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide (CID 86898480) is N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide?
The InChIKey is NLZPEUGQBUERMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S2/c1-2-29(26,27)23-13-7-9-24(10-8-13)17(25)6-5-16-22-14-11-12(18(19,20)21)3-4-15(14)28-16/h3-4,11,13,23H,2,5-10H2,1H3.
What are the key properties of N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide?
N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 86898480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).