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

C24H24FN7O5S2 — CID 122682345

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122682345) has the molecular formula C24H24FN7O5S2 and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 122682345
• Molecular Formula: C24H24FN7O5S2
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(-n4cccn4)nc3)c(F)cc2s1
• InChI: InChI=1S/C24H24FN7O5S2/c1-37-7-8-39(35,36)21(22(34)26-13-20(33)30-15-3-4-15)23-31-18-9-16(17(25)10-19(18)38-23)14-11-27-24(28-12-14)32-6-2-5-29-32/h2,5-6,9-12,15,21H,3-4,7-8,13H2,1H3,(H,26,34)(H,30,33)
• InChIKey: QSVLBSLZWHAEER-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122682345) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(-n4cccn4)nc3)c(F)cc2s1.

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

The InChIKey is QSVLBSLZWHAEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O5S2/c1-37-7-8-39(35,36)21(22(34)26-13-20(33)30-15-3-4-15)23-31-18-9-16(17(25)10-19(18)38-23)14-11-27-24(28-12-14)32-6-2-5-29-32/h2,5-6,9-12,15,21H,3-4,7-8,13H2,1H3,(H,26,34)(H,30,33).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 573.63 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122682345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).