N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide

C23H27N3O6S2 — CID 122666656

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
SMILESCCS(=O)(=O)c1ccc(C(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O6S2/c1-4-34(28,29)16-7-5-15(6-8-16)21(26-9-11-32-12-10-26)22(27)25-23-24-17-13-18(30-2)19(31-3)14-20(17)33-23/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,24,25,27)
InChIKeyRUSCIHHVNIEPSH-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.12
Rot. Bonds8

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide (PubChem CID 122666656) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
PubChem CID122666656
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
SMILESCCS(=O)(=O)c1ccc(C(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O6S2/c1-4-34(28,29)16-7-5-15(6-8-16)21(26-9-11-32-12-10-26)22(27)25-23-24-17-13-18(30-2)19(31-3)14-20(17)33-23/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,24,25,27)
InChIKeyRUSCIHHVNIEPSH-UHFFFAOYSA-N
XLogP3.12
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655503
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide
CID 122655414
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide
CID 155411713
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838242
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide (CID 122666656) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide is CCS(=O)(=O)c1ccc(C(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)N2CCOCC2)cc1.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide?
The InChIKey is RUSCIHHVNIEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-4-34(28,29)16-7-5-15(6-8-16)21(26-9-11-32-12-10-26)22(27)25-23-24-17-13-18(30-2)19(31-3)14-20(17)33-23/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,24,25,27).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide has a molecular weight of 505.62 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide is sourced from PubChem (CID 122666656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).