4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C21H23BrClN3O3S — CID 44933120

IUPAC4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)cc3)nc2c1.Cl
InChIInChI=1S/C21H22BrN3O3S.ClH/c1-27-17-6-7-19-18(14-17)23-21(29-19)25(9-8-24-10-12-28-13-11-24)20(26)15-2-4-16(22)5-3-15;/h2-7,14H,8-13H2,1H3;1H
InChIKeyJNSWBUWNQQQDEH-UHFFFAOYSA-N
MW512.86 g/mol
LogP4.47
Rot. Bonds6

About 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44933120) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID44933120
Molecular FormulaC21H23BrClN3O3S
Molecular Weight512.86 g/mol
Exact Mass511.03
IUPAC Name4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)cc3)nc2c1.Cl
InChIInChI=1S/C21H22BrN3O3S.ClH/c1-27-17-6-7-19-18(14-17)23-21(29-19)25(9-8-24-10-12-28-13-11-24)20(26)15-2-4-16(22)5-3-15;/h2-7,14H,8-13H2,1H3;1H
InChIKeyJNSWBUWNQQQDEH-UHFFFAOYSA-N
XLogP4.47
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137744
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 16813093
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
3,5-dichloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43998029
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16813090
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-propan-2-yloxybenzamide
CID 29070107
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44933142
N-(5-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 7622510

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44933120) is 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)cc3)nc2c1.Cl.
What is the InChIKey of 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is JNSWBUWNQQQDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S.ClH/c1-27-17-6-7-19-18(14-17)23-21(29-19)25(9-8-24-10-12-28-13-11-24)20(26)15-2-4-16(22)5-3-15;/h2-7,14H,8-13H2,1H3;1H.
What are the key properties of 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 512.86 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44933120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).