2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide

C24H23FN2O2S2 — CID 55888582

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55888582) has the molecular formula C24H23FN2O2S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 55888582
• Molecular Formula: C24H23FN2O2S2
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.12
• IUPAC Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(COc1ccc(C2SCCCS2)cc1)N(Cc1ccccn1)c1ccc(F)cc1
• InChI: InChI=1S/C24H23FN2O2S2/c25-19-7-9-21(10-8-19)27(16-20-4-1-2-13-26-20)23(28)17-29-22-11-5-18(6-12-22)24-30-14-3-15-31-24/h1-2,4-13,24H,3,14-17H2
• InChIKey: IALSUKLACNHXAY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 55888582) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide is O=C(COc1ccc(C2SCCCS2)cc1)N(Cc1ccccn1)c1ccc(F)cc1.

What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is IALSUKLACNHXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S2/c25-19-7-9-21(10-8-19)27(16-20-4-1-2-13-26-20)23(28)17-29-22-11-5-18(6-12-22)24-30-14-3-15-31-24/h1-2,4-13,24H,3,14-17H2.

What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide?

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 454.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55888582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).