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

C23H28ClN3O6S2 — CID 44947125

IUPAC2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(S(C)(=O)=O)cccc3s2)c1OC.Cl
InChIInChI=1S/C23H27N3O6S2.ClH/c1-30-17-7-4-6-16(21(17)31-2)22(27)26(11-10-25-12-14-32-15-13-25)23-24-20-18(33-23)8-5-9-19(20)34(3,28)29;/h4-9H,10-15H2,1-3H3;1H
InChIKeyHQEDILMRBMMKNI-UHFFFAOYSA-N
MW542.08 g/mol
LogP3.12
Rot. Bonds8

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

2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44947125) has the molecular formula C23H28ClN3O6S2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID44947125
Molecular FormulaC23H28ClN3O6S2
Molecular Weight542.08 g/mol
Exact Mass541.11
IUPAC Name2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(S(C)(=O)=O)cccc3s2)c1OC.Cl
InChIInChI=1S/C23H27N3O6S2.ClH/c1-30-17-7-4-6-16(21(17)31-2)22(27)26(11-10-25-12-14-32-15-13-25)23-24-20-18(33-23)8-5-9-19(20)34(3,28)29;/h4-9H,10-15H2,1-3H3;1H
InChIKeyHQEDILMRBMMKNI-UHFFFAOYSA-N
XLogP3.12
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
CID 44947116
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44947043
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29159580
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 29278141
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44932961
2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride
CID 44932828
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137576
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29278125
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947157

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44947125) is 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is COc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(S(C)(=O)=O)cccc3s2)c1OC.Cl.
What is the InChIKey of 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is HQEDILMRBMMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2.ClH/c1-30-17-7-4-6-16(21(17)31-2)22(27)26(11-10-25-12-14-32-15-13-25)23-24-20-18(33-23)8-5-9-19(20)34(3,28)29;/h4-9H,10-15H2,1-3H3;1H.
What are the key properties of 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 542.08 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).