N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide

C25H22FN5O4S2 — CID 122682111

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122682111) has the molecular formula C25H22FN5O4S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 122682111
• Molecular Formula: C25H22FN5O4S2
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: Cc1ncc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)c4ccc(F)cc4)sc3c2)cn1
• InChI: InChI=1S/C25H22FN5O4S2/c1-14-27-11-16(12-28-14)15-2-9-20-21(10-15)36-25(31-20)23(24(33)29-13-22(32)30-18-5-6-18)37(34,35)19-7-3-17(26)4-8-19/h2-4,7-12,18,23H,5-6,13H2,1H3,(H,29,33)(H,30,32)
• InChIKey: NWVFNDDLMNKGGO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.11
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-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide (CID 122682111) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide is Cc1ncc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)c4ccc(F)cc4)sc3c2)cn1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is NWVFNDDLMNKGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S2/c1-14-27-11-16(12-28-14)15-2-9-20-21(10-15)36-25(31-20)23(24(33)29-13-22(32)30-18-5-6-18)37(34,35)19-7-3-17(26)4-8-19/h2-4,7-12,18,23H,5-6,13H2,1H3,(H,29,33)(H,30,32).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 539.61 g/mol, XLogP of 3.11, 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-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122682111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).