N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C22H24F3N3O3S — CID 90602507

IUPACN-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1ccc(CCC(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-27(2)12-13-28(20(29)11-6-15-4-7-16(30-3)8-5-15)21-26-18-10-9-17(14-19(18)32-21)31-22(23,24)25/h4-5,7-10,14H,6,11-13H2,1-3H3
InChIKeyXPNYKDOKQRHVES-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.73
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 90602507) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID90602507
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1ccc(CCC(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-27(2)12-13-28(20(29)11-6-15-4-7-16(30-3)8-5-15)21-26-18-10-9-17(14-19(18)32-21)31-22(23,24)25/h4-5,7-10,14H,6,11-13H2,1-3H3
InChIKeyXPNYKDOKQRHVES-UHFFFAOYSA-N
XLogP4.73
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602387
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272922
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 90602498
3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602642
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808242
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324589

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 90602507) is N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is COc1ccc(CCC(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is XPNYKDOKQRHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-27(2)12-13-28(20(29)11-6-15-4-7-16(30-3)8-5-15)21-26-18-10-9-17(14-19(18)32-21)31-22(23,24)25/h4-5,7-10,14H,6,11-13H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 467.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 90602507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).