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

C22H25N3O4S — CID 55943486

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

4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55943486) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 55943486
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(OC)cccc3s2)C(C)C)cc1
• InChI: InChI=1S/C22H25N3O4S/c1-5-29-15-11-9-14(10-12-15)20(26)23-18(13(2)3)21(27)25-22-24-19-16(28-4)7-6-8-17(19)30-22/h6-13,18H,5H2,1-4H3,(H,23,26)(H,24,25,27)/t18-/m0/s1
• InChIKey: MZSRANOCYMDTOR-SFHVURJKSA-N
• XLogP: 4.10
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55943486) is 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(OC)cccc3s2)C(C)C)cc1.

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

The InChIKey is MZSRANOCYMDTOR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-5-29-15-11-9-14(10-12-15)20(26)23-18(13(2)3)21(27)25-22-24-19-16(28-4)7-6-8-17(19)30-22/h6-13,18H,5H2,1-4H3,(H,23,26)(H,24,25,27)/t18-/m0/s1.

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

4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55943486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).