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

C21H23N3O3S — CID 3584827

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

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 3584827) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
• PubChem CID: 3584827
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
• SMILES: COc1ccc2nc(NC(=O)C(NC(=O)c3cccc(C)c3)C(C)C)sc2c1
• InChI: InChI=1S/C21H23N3O3S/c1-12(2)18(23-19(25)14-7-5-6-13(3)10-14)20(26)24-21-22-16-9-8-15(27-4)11-17(16)28-21/h5-12,18H,1-4H3,(H,23,25)(H,22,24,26)
• InChIKey: LNVJMEGZRLWQJE-UHFFFAOYSA-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 N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?

The IUPAC name of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 3584827) is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is COc1ccc2nc(NC(=O)C(NC(=O)c3cccc(C)c3)C(C)C)sc2c1.

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

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

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

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide 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 N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3584827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).