3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H26N4O2S — CID 67302558

About 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 67302558) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 67302558
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=c1[nH]c2ccccc2n1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C27H26N4O2S/c32-26-28-22-5-1-3-7-24(22)31(26)20-14-17-30(18-15-20)16-13-19-9-11-21(12-10-19)33-27-29-23-6-2-4-8-25(23)34-27/h1-12,20H,13-18H2,(H,28,32)
• InChIKey: KIONOZCCVZQVHE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 67302558) is 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.

What is the InChIKey of 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is KIONOZCCVZQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-26-28-22-5-1-3-7-24(22)31(26)20-14-17-30(18-15-20)16-13-19-9-11-21(12-10-19)33-27-29-23-6-2-4-8-25(23)34-27/h1-12,20H,13-18H2,(H,28,32).

What are the key properties of 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 470.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 67302558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).