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

C22H25N5O4S2 — CID 144885717

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 144885717) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 144885717
• Molecular Formula: C22H25N5O4S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: CCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(C)c(-c3cnc(C)nc3)cc2s1
• InChI: InChI=1S/C22H25N5O4S2/c1-4-33(30,31)20(21(29)25-11-19(28)26-15-5-6-15)22-27-17-7-12(2)16(8-18(17)32-22)14-9-23-13(3)24-10-14/h7-10,15,20H,4-6,11H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: FSEFVFCZOFPIEU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide (CID 144885717) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide.

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

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

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

The InChIKey is FSEFVFCZOFPIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-4-33(30,31)20(21(29)25-11-19(28)26-15-5-6-15)22-27-17-7-12(2)16(8-18(17)32-22)14-9-23-13(3)24-10-14/h7-10,15,20H,4-6,11H2,1-3H3,(H,25,29)(H,26,28).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 487.61 g/mol, XLogP of 2.24, 8 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-ethylsulfonyl-2-[5-methyl-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 144885717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).