3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C22H25BrClN3O2S — CID 44934292

IUPAC3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(Br)c3)nc12.Cl
InChIInChI=1S/C22H24BrN3O2S.ClH/c1-16-5-2-8-19-20(16)24-22(29-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-6-3-7-18(23)15-17;/h2-3,5-8,15H,4,9-14H2,1H3;1H
InChIKeyFMBIAVPHDYGPKS-UHFFFAOYSA-N
MW510.89 g/mol
LogP5.16
Rot. Bonds6

About 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44934292) has the molecular formula C22H25BrClN3O2S and a molecular weight of 510.89 g/mol. Its IUPAC name is 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44934292
Molecular FormulaC22H25BrClN3O2S
Molecular Weight510.89 g/mol
Exact Mass509.05
IUPAC Name3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(Br)c3)nc12.Cl
InChIInChI=1S/C22H24BrN3O2S.ClH/c1-16-5-2-8-19-20(16)24-22(29-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-6-3-7-18(23)15-17;/h2-3,5-8,15H,4,9-14H2,1H3;1H
InChIKeyFMBIAVPHDYGPKS-UHFFFAOYSA-N
XLogP5.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29068658
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
3-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319351
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998513
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 7615538
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137466
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934863

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44934292) is 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(Br)c3)nc12.Cl.
What is the InChIKey of 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is FMBIAVPHDYGPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S.ClH/c1-16-5-2-8-19-20(16)24-22(29-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-6-3-7-18(23)15-17;/h2-3,5-8,15H,4,9-14H2,1H3;1H.
What are the key properties of 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 510.89 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44934292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).