1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

C22H19FN4O2S — CID 23145443

About 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 23145443) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 23145443
• Molecular Formula: C22H19FN4O2S
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.12
• IUPAC Name: 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC1c1cc2[nH]c(-c3nccs3)nc2cc1Oc1ccc(F)cc1
• InChI: InChI=1S/C22H19FN4O2S/c1-13(28)27-9-2-3-19(27)16-11-17-18(26-21(25-17)22-24-8-10-30-22)12-20(16)29-15-6-4-14(23)5-7-15/h4-8,10-12,19H,2-3,9H2,1H3,(H,25,26)
• InChIKey: NXTONJVJKJUPFT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 23145443) is 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1cc2[nH]c(-c3nccs3)nc2cc1Oc1ccc(F)cc1.

What is the InChIKey of 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is NXTONJVJKJUPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13(28)27-9-2-3-19(27)16-11-17-18(26-21(25-17)22-24-8-10-30-22)12-20(16)29-15-6-4-14(23)5-7-15/h4-8,10-12,19H,2-3,9H2,1H3,(H,25,26).

What are the key properties of 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(4-fluorophenoxy)-2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23145443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).