N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C22H22FN5O4S2 — CID 137375150

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 137375150) has the molecular formula C22H22FN5O4S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 137375150
• Molecular Formula: C22H22FN5O4S2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(C4CC4)nc3)cc2s1
• InChI: InChI=1S/C22H22FN5O4S2/c1-34(31,32)19(21(30)26-10-18(29)27-13-4-5-13)22-28-16-7-15(23)14(6-17(16)33-22)12-8-24-20(25-9-12)11-2-3-11/h6-9,11,13,19H,2-5,10H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ZZQVKPPERKWKCE-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	2.25
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-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 137375150) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(C4CC4)nc3)cc2s1.

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

The InChIKey is ZZQVKPPERKWKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S2/c1-34(31,32)19(21(30)26-10-18(29)27-13-4-5-13)22-28-16-7-15(23)14(6-17(16)33-22)12-8-24-20(25-9-12)11-2-3-11/h6-9,11,13,19H,2-5,10H2,1H3,(H,26,30)(H,27,29).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 503.58 g/mol, XLogP of 2.25, 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-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137375150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).