N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide

C23H20FN3O2S2 — CID 43950623

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide (PubChem CID 43950623) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide
• PubChem CID: 43950623
• Molecular Formula: C23H20FN3O2S2
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.10
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide
• SMILES: CN1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H20FN3O2S2/c1-27-11-10-16-19(12-27)31-23(21(16)22-25-17-4-2-3-5-18(17)30-22)26-20(28)13-29-15-8-6-14(24)7-9-15/h2-9H,10-13H2,1H3,(H,26,28)
• InChIKey: XRAZXFUTBUBTGL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide (CID 43950623) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide is CN1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide?

The InChIKey is XRAZXFUTBUBTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-27-11-10-16-19(12-27)31-23(21(16)22-25-17-4-2-3-5-18(17)30-22)26-20(28)13-29-15-8-6-14(24)7-9-15/h2-9H,10-13H2,1H3,(H,26,28).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 453.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 43950623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).