N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

C25H31N3O5S — CID 132986004

About N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (PubChem CID 132986004) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• PubChem CID: 132986004
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C25H31N3O5S/c1-6-20(23(30)26-25(3,4)5)27(15-18-12-8-7-11-17(18)2)22(29)16-28-24(31)19-13-9-10-14-21(19)34(28,32)33/h7-14,20H,6,15-16H2,1-5H3,(H,26,30)
• InChIKey: PWYNSIOGBVAPKD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (CID 132986004) is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The InChIKey is PWYNSIOGBVAPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-6-20(23(30)26-25(3,4)5)27(15-18-12-8-7-11-17(18)2)22(29)16-28-24(31)19-13-9-10-14-21(19)34(28,32)33/h7-14,20H,6,15-16H2,1-5H3,(H,26,30).

What are the key properties of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide has a molecular weight of 485.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132986004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).