N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

C22H27N3O5S2 — CID 19241811

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (PubChem CID 19241811) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
• PubChem CID: 19241811
• Molecular Formula: C22H27N3O5S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.14
• IUPAC Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
• SMILES: CC12CCC(C(=O)N(CCCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C1=O)C2(C)C
• InChI: InChI=1S/C22H27N3O5S2/c1-21(2)14-9-10-22(21,3)19(28)25(18(14)27)11-5-6-17(26)24-20-23-15-8-7-13(32(4,29)30)12-16(15)31-20/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,23,24,26)
• InChIKey: LAYFVTOGHZSHIV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?

The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (CID 19241811) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?

The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is CC12CCC(C(=O)N(CCCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C1=O)C2(C)C.

What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?

The InChIKey is LAYFVTOGHZSHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-21(2)14-9-10-22(21,3)19(28)25(18(14)27)11-5-6-17(26)24-20-23-15-8-7-13(32(4,29)30)12-16(15)31-20/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,23,24,26).

What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide has a molecular weight of 477.61 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is sourced from PubChem (CID 19241811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).