N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C20H22N2O6S — CID 2393913

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CCN(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C20H22N2O6S/c1-21(11-10-14-8-9-16(27-2)17(12-14)28-3)19(23)13-22-20(24)15-6-4-5-7-18(15)29(22,25)26/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRKCHEPXWPCOBRA-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.55
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 2393913) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID2393913
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CCN(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C20H22N2O6S/c1-21(11-10-14-8-9-16(27-2)17(12-14)28-3)19(23)13-22-20(24)15-6-4-5-7-18(15)29(22,25)26/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRKCHEPXWPCOBRA-UHFFFAOYSA-N
XLogP1.55
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 2393913) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is COc1ccc(CCN(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is RKCHEPXWPCOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-21(11-10-14-8-9-16(27-2)17(12-14)28-3)19(23)13-22-20(24)15-6-4-5-7-18(15)29(22,25)26/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2393913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).