N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide

C22H21F4N3O2S — CID 29071519

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H21F4N3O2S/c23-17-5-6-18-19(14-17)32-21(27-18)29(8-2-7-28-9-11-31-12-10-28)20(30)15-3-1-4-16(13-15)22(24,25)26/h1,3-6,13-14H,2,7-12H2
InChIKeyGIADOUPOFNAYIB-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.82
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 29071519) has the molecular formula C22H21F4N3O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID29071519
Molecular FormulaC22H21F4N3O2S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H21F4N3O2S/c23-17-5-6-18-19(14-17)32-21(27-18)29(8-2-7-28-9-11-31-12-10-28)20(30)15-3-1-4-16(13-15)22(24,25)26/h1,3-6,13-14H,2,7-12H2
InChIKeyGIADOUPOFNAYIB-UHFFFAOYSA-N
XLogP4.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 29071594
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29068658
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071679
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935782
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 25284148

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide (CID 29071519) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is GIADOUPOFNAYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S/c23-17-5-6-18-19(14-17)32-21(27-18)29(8-2-7-28-9-11-31-12-10-28)20(30)15-3-1-4-16(13-15)22(24,25)26/h1,3-6,13-14H,2,7-12H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 467.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 29071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).