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

C23H22N2O2S2 — CID 19489061

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

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19489061) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19489061
• Molecular Formula: C23H22N2O2S2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.11
• IUPAC Name: N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)c(C)c(OCc2csc(C(=O)Nc3nc4c(C)cccc4s3)c2)c1
• InChI: InChI=1S/C23H22N2O2S2/c1-13-8-15(3)16(4)18(9-13)27-11-17-10-20(28-12-17)22(26)25-23-24-21-14(2)6-5-7-19(21)29-23/h5-10,12H,11H2,1-4H3,(H,24,25,26)
• InChIKey: XTQKDEXNQNYGDG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19489061) is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(C)c(C)c(OCc2csc(C(=O)Nc3nc4c(C)cccc4s3)c2)c1.

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

The InChIKey is XTQKDEXNQNYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-13-8-15(3)16(4)18(9-13)27-11-17-10-20(28-12-17)22(26)25-23-24-21-14(2)6-5-7-19(21)29-23/h5-10,12H,11H2,1-4H3,(H,24,25,26).

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

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19489061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).