N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C22H23FN4O5S2 — CID 122681878

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681878) has the molecular formula C22H23FN4O5S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 122681878
• Molecular Formula: C22H23FN4O5S2
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccnc(F)c3)cc2s1
• InChI: InChI=1S/C22H23FN4O5S2/c1-32-8-9-34(30,31)20(21(29)25-12-19(28)26-15-3-4-15)22-27-16-5-2-13(10-17(16)33-22)14-6-7-24-18(23)11-14/h2,5-7,10-11,15,20H,3-4,8-9,12H2,1H3,(H,25,29)(H,26,28)
• InChIKey: YPBVKKHNKQSVNM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681878) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccnc(F)c3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is YPBVKKHNKQSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S2/c1-32-8-9-34(30,31)20(21(29)25-12-19(28)26-15-3-4-15)22-27-16-5-2-13(10-17(16)33-22)14-6-7-24-18(23)11-14/h2,5-7,10-11,15,20H,3-4,8-9,12H2,1H3,(H,25,29)(H,26,28).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 506.58 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).