N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C24H30ClN3O4S2 — CID 18583478

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C24H29N3O4S2.ClH/c1-4-33(29,30)20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(3)17(2)8-9-21(22)32-24;/h5-9,16H,4,10-15H2,1-3H3;1H
InChIKeyPUMIYXRWYJSDOV-UHFFFAOYSA-N
MW524.11 g/mol
LogP4.11
Rot. Bonds7

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 18583478) has the molecular formula C24H30ClN3O4S2 and a molecular weight of 524.11 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID18583478
Molecular FormulaC24H30ClN3O4S2
Molecular Weight524.11 g/mol
Exact Mass523.14
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C24H29N3O4S2.ClH/c1-4-33(29,30)20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(3)17(2)8-9-21(22)32-24;/h5-9,16H,4,10-15H2,1-3H3;1H
InChIKeyPUMIYXRWYJSDOV-UHFFFAOYSA-N
XLogP4.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride with MolForge

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583071
N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583107
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 18577366
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138694
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138333
N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 7622925

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 18583478) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1.Cl.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is PUMIYXRWYJSDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2.ClH/c1-4-33(29,30)20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(3)17(2)8-9-21(22)32-24;/h5-9,16H,4,10-15H2,1-3H3;1H.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 524.11 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 18583478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).