N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C20H18FN3O2S2 — CID 45192683

About N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 45192683) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 45192683
• Molecular Formula: C20H18FN3O2S2
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.08
• IUPAC Name: N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• SMILES: Cc1csc(SCC(=O)NCC2Cc3cc(F)cc(-c4cccnc4)c3O2)n1
• InChI: InChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25)
• InChIKey: SQTAEDDHOCUPCW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 45192683) is N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)NCC2Cc3cc(F)cc(-c4cccnc4)c3O2)n1.

What is the InChIKey of N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The InChIKey is SQTAEDDHOCUPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25).

What are the key properties of N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 45192683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).