7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C21H22FN3O5S — CID 163380642

About 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380642) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 163380642
• Molecular Formula: C21H22FN3O5S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.13
• IUPAC Name: 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1ncsc1COc1cc(F)c2oc(C)c(C(=O)NC3CCN(CCO)C3=O)c2c1
• InChI: InChI=1S/C21H22FN3O5S/c1-11-17(31-10-23-11)9-29-13-7-14-18(12(2)30-19(14)15(22)8-13)20(27)24-16-3-4-25(5-6-26)21(16)28/h7-8,10,16,26H,3-6,9H2,1-2H3,(H,24,27)
• InChIKey: KEIWLDRYTBZMAE-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380642) is 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1cc(F)c2oc(C)c(C(=O)NC3CCN(CCO)C3=O)c2c1.

What is the InChIKey of 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is KEIWLDRYTBZMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-11-17(31-10-23-11)9-29-13-7-14-18(12(2)30-19(14)15(22)8-13)20(27)24-16-3-4-25(5-6-26)21(16)28/h7-8,10,16,26H,3-6,9H2,1-2H3,(H,24,27).

What are the key properties of 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).