N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride

C22H27BrClN3O3S — CID 44925557

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C22H26BrN3O3S.ClH/c1-5-25(6-2)11-12-26(22-24-17-9-8-16(23)14-20(17)30-22)21(27)15-7-10-18(28-3)19(13-15)29-4;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyNJJOEQYSVLXLON-UHFFFAOYSA-N
MW528.90 g/mol
LogP5.49
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride (PubChem CID 44925557) has the molecular formula C22H27BrClN3O3S and a molecular weight of 528.90 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
PubChem CID44925557
Molecular FormulaC22H27BrClN3O3S
Molecular Weight528.90 g/mol
Exact Mass527.06
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C22H26BrN3O3S.ClH/c1-5-25(6-2)11-12-26(22-24-17-9-8-16(23)14-20(17)30-22)21(27)15-7-10-18(28-3)19(13-15)29-4;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyNJJOEQYSVLXLON-UHFFFAOYSA-N
XLogP5.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.90
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511175
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 41345005
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43961299
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 24892407
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride (CID 44925557) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The InChIKey is NJJOEQYSVLXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S.ClH/c1-5-25(6-2)11-12-26(22-24-17-9-8-16(23)14-20(17)30-22)21(27)15-7-10-18(28-3)19(13-15)29-4;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride has a molecular weight of 528.90 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 44925557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).