N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C23H28ClN3O5S2 — CID 18583266

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1.Cl
InChIInChI=1S/C23H27N3O5S2.ClH/c1-3-31-18-6-9-20-21(16-18)32-23(24-20)26(11-10-25-12-14-30-15-13-25)22(27)17-4-7-19(8-5-17)33(2,28)29;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyUHCBZVYLTOJJJM-UHFFFAOYSA-N
MW526.08 g/mol
LogP3.50
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 18583266) has the molecular formula C23H28ClN3O5S2 and a molecular weight of 526.08 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID18583266
Molecular FormulaC23H28ClN3O5S2
Molecular Weight526.08 g/mol
Exact Mass525.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1.Cl
InChIInChI=1S/C23H27N3O5S2.ClH/c1-3-31-18-6-9-20-21(16-18)32-23(24-20)26(11-10-25-12-14-30-15-13-25)22(27)17-4-7-19(8-5-17)33(2,28)29;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyUHCBZVYLTOJJJM-UHFFFAOYSA-N
XLogP3.50
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997452
4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998972
4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999006
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137986
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 29278634
3,4-diethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43997472
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138027
3,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278621
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 18583266) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1.Cl.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is UHCBZVYLTOJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2.ClH/c1-3-31-18-6-9-20-21(16-18)32-23(24-20)26(11-10-25-12-14-30-15-13-25)22(27)17-4-7-19(8-5-17)33(2,28)29;/h4-9,16H,3,10-15H2,1-2H3;1H.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 526.08 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 18583266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).