4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

C21H23N3O3S — CID 8011547

About 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 8011547) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 8011547
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)cc1
• InChI: InChI=1S/C21H23N3O3S/c1-12(2)19(24-20(25)14-5-8-16(27-4)9-6-14)21(26)23-15-7-10-17-18(11-15)28-13(3)22-17/h5-12,19H,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: LXXJMXNYQDCNHE-IBGZPJMESA-N
• XLogP: 4.01
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (CID 8011547) is 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)cc1.

What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is LXXJMXNYQDCNHE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12(2)19(24-20(25)14-5-8-16(27-4)9-6-14)21(26)23-15-7-10-17-18(11-15)28-13(3)22-17/h5-12,19H,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1.

What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?

4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 397.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 8011547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).