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

C23H25FN4O5S2 — CID 137394696

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

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide (PubChem CID 137394696) has the molecular formula C23H25FN4O5S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide
• PubChem CID: 137394696
• Molecular Formula: C23H25FN4O5S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.13
• IUPAC Name: 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1(C)CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
• InChI: InChI=1S/C23H25FN4O5S2/c1-23(7-8-23)28-19(29)13-26-21(30)20(35(31,32)10-9-33-2)22-27-16-5-3-14(11-17(16)34-22)15-4-6-18(24)25-12-15/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: AMILCFPBRCYYCY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.38
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 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide (CID 137394696) is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide.

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

The canonical SMILES for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1(C)CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.

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

The InChIKey is AMILCFPBRCYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S2/c1-23(7-8-23)28-19(29)13-26-21(30)20(35(31,32)10-9-33-2)22-27-16-5-3-14(11-17(16)34-22)15-4-6-18(24)25-12-15/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,26,30)(H,28,29).

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

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide has a molecular weight of 520.61 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 137394696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).