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

C20H22ClF2N3O2S — CID 44924947

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C20H21F2N3O2S.ClH/c1-4-27-15-7-5-13(6-8-15)19(26)25(10-9-24(2)3)20-23-18-16(22)11-14(21)12-17(18)28-20;/h5-8,11-12H,4,9-10H2,1-3H3;1H
InChIKeyXHGKYKFLYKXYOU-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.60
Rot. Bonds7

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride (PubChem CID 44924947) has the molecular formula C20H22ClF2N3O2S and a molecular weight of 441.93 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
PubChem CID44924947
Molecular FormulaC20H22ClF2N3O2S
Molecular Weight441.93 g/mol
Exact Mass441.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C20H21F2N3O2S.ClH/c1-4-27-15-7-5-13(6-8-15)19(26)25(10-9-24(2)3)20-23-18-16(22)11-14(21)12-17(18)28-20;/h5-8,11-12H,4,9-10H2,1-3H3;1H
InChIKeyXHGKYKFLYKXYOU-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.60
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]-2-(4-ethoxyphenyl)acetamide
CID 8718835
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-phenoxybenzamide;hydrochloride
CID 16808526
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
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]-3,4,5-triethoxybenzamide
CID 41348744
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]quinoxaline-6-carboxamide
CID 43962172
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799048
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
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenoxybenzamide;hydrochloride
CID 44924949
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride (CID 44924947) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride is CCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride?
The InChIKey is XHGKYKFLYKXYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S.ClH/c1-4-27-15-7-5-13(6-8-15)19(26)25(10-9-24(2)3)20-23-18-16(22)11-14(21)12-17(18)28-20;/h5-8,11-12H,4,9-10H2,1-3H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride has a molecular weight of 441.93 g/mol, XLogP of 4.60, 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-ethoxybenzamide;hydrochloride is sourced from PubChem (CID 44924947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).