3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C18H16BrF2N3OS — CID 41344757

IUPAC3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16BrF2N3OS/c1-23(2)6-7-24(17(25)11-4-3-5-12(19)8-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyXWAOSOHDNBRDRB-UHFFFAOYSA-N
MW440.31 g/mol
LogP4.55
Rot. Bonds5

About 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 41344757) has the molecular formula C18H16BrF2N3OS and a molecular weight of 440.31 g/mol. Its IUPAC name is 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID41344757
Molecular FormulaC18H16BrF2N3OS
Molecular Weight440.31 g/mol
Exact Mass439.02
IUPAC Name3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16BrF2N3OS/c1-23(2)6-7-24(17(25)11-4-3-5-12(19)8-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyXWAOSOHDNBRDRB-UHFFFAOYSA-N
XLogP4.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
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]quinoxaline-6-carboxamide
CID 43962172
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 18577304
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
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]-4-ethoxybenzamide;hydrochloride
CID 44924947
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride
CID 16808526
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7512021

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 41344757) is 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is XWAOSOHDNBRDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N3OS/c1-23(2)6-7-24(17(25)11-4-3-5-12(19)8-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 440.31 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 41344757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).