3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

C22H25N3O4S — CID 2093956

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 2093956) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 2093956
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3c(C)cccc3s2)C(C)C)c1
• InChI: InChI=1S/C22H25N3O4S/c1-12(2)18(23-20(26)14-9-15(28-4)11-16(10-14)29-5)21(27)25-22-24-19-13(3)7-6-8-17(19)30-22/h6-12,18H,1-5H3,(H,23,26)(H,24,25,27)/t18-/m0/s1
• InChIKey: RYOOVMDAPGXLFP-SFHVURJKSA-N
• XLogP: 4.02
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (CID 2093956) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3c(C)cccc3s2)C(C)C)c1.

What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is RYOOVMDAPGXLFP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-12(2)18(23-20(26)14-9-15(28-4)11-16(10-14)29-5)21(27)25-22-24-19-13(3)7-6-8-17(19)30-22/h6-12,18H,1-5H3,(H,23,26)(H,24,25,27)/t18-/m0/s1.

What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).