3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide

C20H23N3O4S — CID 1204227

IUPAC3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC
InChIInChI=1S/C20H23N3O4S/c1-5-25-15-10-13(11-16(26-6-2)19(15)27-7-3)20(24)21-17-12(4)8-9-14-18(17)23-28-22-14/h8-11H,5-7H2,1-4H3,(H,21,24)
InChIKeyRGERQHHAHFGFRY-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.45
Rot. Bonds8

About 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide

3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide (PubChem CID 1204227) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
PubChem CID1204227
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC
InChIInChI=1S/C20H23N3O4S/c1-5-25-15-10-13(11-16(26-6-2)19(15)27-7-3)20(24)21-17-12(4)8-9-14-18(17)23-28-22-14/h8-11H,5-7H2,1-4H3,(H,21,24)
InChIKeyRGERQHHAHFGFRY-UHFFFAOYSA-N
XLogP4.45
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide (CID 1204227) is 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide is CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide?
The InChIKey is RGERQHHAHFGFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-25-15-10-13(11-16(26-6-2)19(15)27-7-3)20(24)21-17-12(4)8-9-14-18(17)23-28-22-14/h8-11H,5-7H2,1-4H3,(H,21,24).
What are the key properties of 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide?
3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide has a molecular weight of 401.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide is sourced from PubChem (CID 1204227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).