N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C22H24FN5O5S2 — CID 122681961

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681961) has the molecular formula C22H24FN5O5S2 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 122681961
• Molecular Formula: C22H24FN5O5S2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(C)nc3)cc2s1
• InChI: InChI=1S/C22H24FN5O5S2/c1-12-24-9-13(10-25-12)15-7-18-17(8-16(15)23)28-22(34-18)20(35(31,32)6-5-33-2)21(30)26-11-19(29)27-14-3-4-14/h7-10,14,20H,3-6,11H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: KIIOLOXNKSNIGW-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681961) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(C)nc3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is KIIOLOXNKSNIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5S2/c1-12-24-9-13(10-25-12)15-7-18-17(8-16(15)23)28-22(34-18)20(35(31,32)6-5-33-2)21(30)26-11-19(29)27-14-3-4-14/h7-10,14,20H,3-6,11H2,1-2H3,(H,26,30)(H,27,29).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 521.60 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).