N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

C26H23FN4O4S2 — CID 144885667

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 144885667) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 144885667
• Molecular Formula: C26H23FN4O4S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: Cn1ccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)c4ccc(F)cc4)sc3c2)cc1=O
• InChI: InChI=1S/C26H23FN4O4S2/c1-31-11-10-16(13-23(31)33)15-2-9-20-21(12-15)36-26(30-20)24(37(35)19-7-3-17(27)4-8-19)25(34)28-14-22(32)29-18-5-6-18/h2-4,7-13,18,24H,5-6,14H2,1H3,(H,28,34)(H,29,32)
• InChIKey: QMPIJCLWTUBAEF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 144885667) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is Cn1ccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)c4ccc(F)cc4)sc3c2)cc1=O.

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

The InChIKey is QMPIJCLWTUBAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-31-11-10-16(13-23(31)33)15-2-9-20-21(12-15)36-26(30-20)24(37(35)19-7-3-17(27)4-8-19)25(34)28-14-22(32)29-18-5-6-18/h2-4,7-13,18,24H,5-6,14H2,1H3,(H,28,34)(H,29,32).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 144885667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).