3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide

C23H26N2O5S2 — CID 122655237

IUPAC3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
SMILESCCS(=O)(=O)c1ccc(C(CC2CC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C23H26N2O5S2/c1-4-32(27,28)16-9-7-15(8-10-16)17(11-14-5-6-14)22(26)25-23-24-18-12-19(29-2)20(30-3)13-21(18)31-23/h7-10,12-14,17H,4-6,11H2,1-3H3,(H,24,25,26)
InChIKeyYTJDCEHZOHCHMF-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.63
Rot. Bonds9

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

3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide (PubChem CID 122655237) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
PubChem CID122655237
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Name3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
SMILESCCS(=O)(=O)c1ccc(C(CC2CC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C23H26N2O5S2/c1-4-32(27,28)16-9-7-15(8-10-16)17(11-14-5-6-14)22(26)25-23-24-18-12-19(29-2)20(30-3)13-21(18)31-23/h7-10,12-14,17H,4-6,11H2,1-3H3,(H,24,25,26)
InChIKeyYTJDCEHZOHCHMF-UHFFFAOYSA-N
XLogP4.63
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 122666656
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-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396
3-cyclopentyl-2-[4-[ethyl(methoxy)sulfamoyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 87236215
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide?
The IUPAC name of 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide (CID 122655237) is 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide?
The canonical SMILES for 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide is CCS(=O)(=O)c1ccc(C(CC2CC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.
What is the InChIKey of 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide?
The InChIKey is YTJDCEHZOHCHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-4-32(27,28)16-9-7-15(8-10-16)17(11-14-5-6-14)22(26)25-23-24-18-12-19(29-2)20(30-3)13-21(18)31-23/h7-10,12-14,17H,4-6,11H2,1-3H3,(H,24,25,26).
What are the key properties of 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide?
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide has a molecular weight of 474.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide is sourced from PubChem (CID 122655237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).