2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide

C23H27N3O6S — CID 132943500

About 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide

2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide (PubChem CID 132943500) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide
• PubChem CID: 132943500
• Molecular Formula: C23H27N3O6S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.16
• IUPAC Name: 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide
• SMILES: CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C23H27N3O6S/c1-4-19(22(28)24-2)25(15-16-8-7-9-17(14-16)32-3)21(27)12-13-26-23(29)18-10-5-6-11-20(18)33(26,30)31/h5-11,14,19H,4,12-13,15H2,1-3H3,(H,24,28)
• InChIKey: HOHRJLBPWHOLLO-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide?

The IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide (CID 132943500) is 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide?

The InChIKey is HOHRJLBPWHOLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-4-19(22(28)24-2)25(15-16-8-7-9-17(14-16)32-3)21(27)12-13-26-23(29)18-10-5-6-11-20(18)33(26,30)31/h5-11,14,19H,4,12-13,15H2,1-3H3,(H,24,28).

What are the key properties of 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide?

2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide has a molecular weight of 473.55 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132943500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).