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

C24H30ClN3O4S3 — CID 44948026

IUPAC2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCCSc1ccc(CC(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
InChIInChI=1S/C24H29N3O4S3.ClH/c1-3-32-19-6-4-18(5-7-19)16-23(28)27(11-10-26-12-14-31-15-13-26)24-25-21-9-8-20(34(2,29)30)17-22(21)33-24;/h4-9,17H,3,10-16H2,1-2H3;1H
InChIKeyCTHABLLCIOOHEB-UHFFFAOYSA-N
MW556.18 g/mol
LogP4.14
Rot. Bonds9

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

2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (PubChem CID 44948026) has the molecular formula C24H30ClN3O4S3 and a molecular weight of 556.18 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
PubChem CID44948026
Molecular FormulaC24H30ClN3O4S3
Molecular Weight556.18 g/mol
Exact Mass555.11
IUPAC Name2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCCSc1ccc(CC(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
InChIInChI=1S/C24H29N3O4S3.ClH/c1-3-32-19-6-4-18(5-7-19)16-23(28)27(11-10-26-12-14-31-15-13-26)24-25-21-9-8-20(34(2,29)30)17-22(21)33-24;/h4-9,17H,3,10-16H2,1-2H3;1H
InChIKeyCTHABLLCIOOHEB-UHFFFAOYSA-N
XLogP4.14
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138107
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947981
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936
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-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278703
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 29278634
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583266
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (CID 44948026) is 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is CCSc1ccc(CC(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The InChIKey is CTHABLLCIOOHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S3.ClH/c1-3-32-19-6-4-18(5-7-19)16-23(28)27(11-10-26-12-14-31-15-13-26)24-25-21-9-8-20(34(2,29)30)17-22(21)33-24;/h4-9,17H,3,10-16H2,1-2H3;1H.
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride has a molecular weight of 556.18 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 44948026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).