N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride

C21H25BrClN3O2S — CID 44923397

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C21H24BrN3O2S.ClH/c1-14(2)27-17-8-5-15(6-9-17)20(26)25(12-11-24(3)4)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13-14H,11-12H2,1-4H3;1H
InChIKeyYCCSRSOGXMPQFA-UHFFFAOYSA-N
MW498.87 g/mol
LogP5.48
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 44923397) has the molecular formula C21H25BrClN3O2S and a molecular weight of 498.87 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID44923397
Molecular FormulaC21H25BrClN3O2S
Molecular Weight498.87 g/mol
Exact Mass497.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C21H24BrN3O2S.ClH/c1-14(2)27-17-8-5-15(6-9-17)20(26)25(12-11-24(3)4)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13-14H,11-12H2,1-4H3;1H
InChIKeyYCCSRSOGXMPQFA-UHFFFAOYSA-N
XLogP5.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44924341
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 43959614
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
CID 7208577
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44923703
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride (CID 44923397) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is YCCSRSOGXMPQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S.ClH/c1-14(2)27-17-8-5-15(6-9-17)20(26)25(12-11-24(3)4)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13-14H,11-12H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 498.87 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 44923397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).