N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C23H27BrClN3O3S2 — CID 44937308

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C23H26BrN3O3S2.ClH/c1-29-18-4-6-19(7-5-18)31-16-22(28)27(10-2-9-26-11-13-30-14-12-26)23-25-20-8-3-17(24)15-21(20)32-23;/h3-8,15H,2,9-14,16H2,1H3;1H
InChIKeyADBQIFOKWUZMIO-UHFFFAOYSA-N
MW572.98 g/mol
LogP5.34
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44937308) has the molecular formula C23H27BrClN3O3S2 and a molecular weight of 572.98 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44937308
Molecular FormulaC23H27BrClN3O3S2
Molecular Weight572.98 g/mol
Exact Mass571.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C23H26BrN3O3S2.ClH/c1-29-18-4-6-19(7-5-18)31-16-22(28)27(10-2-9-26-11-13-30-14-12-26)23-25-20-8-3-17(24)15-21(20)32-23;/h3-8,15H,2,9-14,16H2,1H3;1H
InChIKeyADBQIFOKWUZMIO-UHFFFAOYSA-N
XLogP5.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715374
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44991468
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44899699
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071395
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919654
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935936
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
2-(2,4-dimethylphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935397
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073924

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44937308) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is COc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is ADBQIFOKWUZMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3S2.ClH/c1-29-18-4-6-19(7-5-18)31-16-22(28)27(10-2-9-26-11-13-30-14-12-26)23-25-20-8-3-17(24)15-21(20)32-23;/h3-8,15H,2,9-14,16H2,1H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 572.98 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44937308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).