4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

C21H23N3O2S — CID 76879382

About 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 76879382) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 76879382
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)NC(C(=O)Nc2nc3c(C)cccc3s2)C(C)C)cc1
• InChI: InChI=1S/C21H23N3O2S/c1-12(2)17(22-19(25)15-10-8-13(3)9-11-15)20(26)24-21-23-18-14(4)6-5-7-16(18)27-21/h5-12,17H,1-4H3,(H,22,25)(H,23,24,26)
• InChIKey: PWMCKJKLGOLBSD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (CID 76879382) is 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)NC(C(=O)Nc2nc3c(C)cccc3s2)C(C)C)cc1.

What is the InChIKey of 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is PWMCKJKLGOLBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-12(2)17(22-19(25)15-10-8-13(3)9-11-15)20(26)24-21-23-18-14(4)6-5-7-16(18)27-21/h5-12,17H,1-4H3,(H,22,25)(H,23,24,26).

What are the key properties of 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 76879382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).