N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

C19H17F4N3O2S — CID 90602387

IUPACN-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C)CCN(C(=O)c1cccc(F)c1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H17F4N3O2S/c1-25(2)8-9-26(17(27)12-4-3-5-13(20)10-12)18-24-15-7-6-14(11-16(15)29-18)28-19(21,22)23/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLMFZRVFTRRFGCI-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.54
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 90602387) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
PubChem CID90602387
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC NameN-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C)CCN(C(=O)c1cccc(F)c1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H17F4N3O2S/c1-25(2)8-9-26(17(27)12-4-3-5-13(20)10-12)18-24-15-7-6-14(11-16(15)29-18)28-19(21,22)23/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLMFZRVFTRRFGCI-UHFFFAOYSA-N
XLogP4.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507331
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614
N-[2-(dimethylamino)ethyl]-3-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18563836
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923148
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317
N-[3-(dimethylamino)propyl]-3-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930842
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922999
N-[2-(dimethylamino)ethyl]-1-propan-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 90602465

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (CID 90602387) is N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is CN(C)CCN(C(=O)c1cccc(F)c1)c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LMFZRVFTRRFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c1-25(2)8-9-26(17(27)12-4-3-5-13(20)10-12)18-24-15-7-6-14(11-16(15)29-18)28-19(21,22)23/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 427.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 90602387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).