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

C25H23FN4O5S2 — CID 137375109

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 137375109) has the molecular formula C25H23FN4O5S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 137375109
• Molecular Formula: C25H23FN4O5S2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• SMILES: Cn1ccc2cc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(C)(=O)=O)nc4cc3F)ccc2c1=O
• InChI: InChI=1S/C25H23FN4O5S2/c1-30-8-7-14-9-13(3-6-16(14)25(30)33)17-10-20-19(11-18(17)26)29-24(36-20)22(37(2,34)35)23(32)27-12-21(31)28-15-4-5-15/h3,6-11,15,22H,4-5,12H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: AICYOQOQRSBTGM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	2.43
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-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 137375109) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is Cn1ccc2cc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(C)(=O)=O)nc4cc3F)ccc2c1=O.

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

The InChIKey is AICYOQOQRSBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S2/c1-30-8-7-14-9-13(3-6-16(14)25(30)33)17-10-20-19(11-18(17)26)29-24(36-20)22(37(2,34)35)23(32)27-12-21(31)28-15-4-5-15/h3,6-11,15,22H,4-5,12H2,1-2H3,(H,27,32)(H,28,31).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 542.61 g/mol, XLogP of 2.43, 7 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-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137375109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).