3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine

C15H17F3N2O3S2 — CID 167833230

IUPAC3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCOCC1c1nc2ccccc2s1
InChIInChI=1S/C15H17F3N2O3S2/c16-15(17,18)6-3-9-25(21,22)20-7-8-23-10-12(20)14-19-11-4-1-2-5-13(11)24-14/h1-2,4-5,12H,3,6-10H2
InChIKeyKOVYHAKCZCIXPY-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.34
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine

3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine (PubChem CID 167833230) has the molecular formula C15H17F3N2O3S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine
PubChem CID167833230
Molecular FormulaC15H17F3N2O3S2
Molecular Weight394.44 g/mol
Exact Mass394.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCOCC1c1nc2ccccc2s1
InChIInChI=1S/C15H17F3N2O3S2/c16-15(17,18)6-3-9-25(21,22)20-7-8-23-10-12(20)14-19-11-4-1-2-5-13(11)24-14/h1-2,4-5,12H,3,6-10H2
InChIKeyKOVYHAKCZCIXPY-UHFFFAOYSA-N
XLogP3.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide
CID 90031623
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
CID 129347706
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 60501229
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55329207

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine (CID 167833230) is 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine is O=S(=O)(CCCC(F)(F)F)N1CCOCC1c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The InChIKey is KOVYHAKCZCIXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S2/c16-15(17,18)6-3-9-25(21,22)20-7-8-23-10-12(20)14-19-11-4-1-2-5-13(11)24-14/h1-2,4-5,12H,3,6-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine has a molecular weight of 394.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine is sourced from PubChem (CID 167833230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).