N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide

C28H26F2N4O5S2 — CID 137375125

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 137375125) has the molecular formula C28H26F2N4O5S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide
• PubChem CID: 137375125
• Molecular Formula: C28H26F2N4O5S2
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide
• SMILES: CC(C)n1cc(-c2cc(F)c3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)c4ccc(F)cc4)sc3c2)ccc1=O
• InChI: InChI=1S/C28H26F2N4O5S2/c1-15(2)34-14-16(3-10-24(34)36)17-11-21(30)25-22(12-17)40-28(33-25)26(27(37)31-13-23(35)32-19-6-7-19)41(38,39)20-8-4-18(29)5-9-20/h3-5,8-12,14-15,19,26H,6-7,13H2,1-2H3,(H,31,37)(H,32,35)
• InChIKey: SIELRCSLAFRVLQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	3.89
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-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide (CID 137375125) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide is CC(C)n1cc(-c2cc(F)c3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)c4ccc(F)cc4)sc3c2)ccc1=O.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide?

The InChIKey is SIELRCSLAFRVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5S2/c1-15(2)34-14-16(3-10-24(34)36)17-11-21(30)25-22(12-17)40-28(33-25)26(27(37)31-13-23(35)32-19-6-7-19)41(38,39)20-8-4-18(29)5-9-20/h3-5,8-12,14-15,19,26H,6-7,13H2,1-2H3,(H,31,37)(H,32,35).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 600.67 g/mol, XLogP of 3.89, 9 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-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 137375125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).