N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride

C24H22ClF2N3O2S — CID 16808526

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C24H21F2N3O2S.ClH/c1-28(2)12-13-29(24-27-22-20(26)14-17(25)15-21(22)32-24)23(30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18;/h3-11,14-15H,12-13H2,1-2H3;1H
InChIKeyLYDONHWWZVTGCY-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.00
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride (PubChem CID 16808526) has the molecular formula C24H22ClF2N3O2S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride
PubChem CID16808526
Molecular FormulaC24H22ClF2N3O2S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C24H21F2N3O2S.ClH/c1-28(2)12-13-29(24-27-22-20(26)14-17(25)15-21(22)32-24)23(30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18;/h3-11,14-15H,12-13H2,1-2H3;1H
InChIKeyLYDONHWWZVTGCY-UHFFFAOYSA-N
XLogP6.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenoxybenzamide;hydrochloride
CID 44924949
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
CID 44924947
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 43964411
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41344757
4-(dibutylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959203
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]quinoxaline-6-carboxamide
CID 43962172

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride (CID 16808526) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride?
The InChIKey is LYDONHWWZVTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S.ClH/c1-28(2)12-13-29(24-27-22-20(26)14-17(25)15-21(22)32-24)23(30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18;/h3-11,14-15H,12-13H2,1-2H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride has a molecular weight of 489.98 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 16808526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).