4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C22H20N2O2S2 — CID 19471645

About 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 19471645) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• PubChem CID: 19471645
• Molecular Formula: C22H20N2O2S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.10
• IUPAC Name: 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• SMILES: Cc1ccc(C)c(OCc2csc(C(=O)Nc3nc4ccc(C)cc4s3)c2)c1
• InChI: InChI=1S/C22H20N2O2S2/c1-13-4-6-15(3)18(8-13)26-11-16-10-20(27-12-16)21(25)24-22-23-17-7-5-14(2)9-19(17)28-22/h4-10,12H,11H2,1-3H3,(H,23,24,25)
• InChIKey: VGEPEVSFPHYXEH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 19471645) is 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The canonical SMILES for 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1ccc(C)c(OCc2csc(C(=O)Nc3nc4ccc(C)cc4s3)c2)c1.

What is the InChIKey of 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The InChIKey is VGEPEVSFPHYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-13-4-6-15(3)18(8-13)26-11-16-10-20(27-12-16)21(25)24-22-23-17-7-5-14(2)9-19(17)28-22/h4-10,12H,11H2,1-3H3,(H,23,24,25).

What are the key properties of 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19471645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).