[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C26H26N4O2S — CID 90982612

About [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 90982612) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
• PubChem CID: 90982612
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
• SMILES: Cc1cnc(C(=O)N2CCC(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cn1
• InChI: InChI=1S/C26H26N4O2S/c1-18-16-28-23(17-27-18)25(31)30-14-12-20(13-15-30)7-6-19-8-10-21(11-9-19)32-26-29-22-4-2-3-5-24(22)33-26/h2-5,8-11,16-17,20H,6-7,12-15H2,1H3
• InChIKey: FEHSWFALQUHPCS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?

The IUPAC name of [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 90982612) is [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

What is the SMILES notation for [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?

The canonical SMILES for [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cn1.

What is the InChIKey of [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?

The InChIKey is FEHSWFALQUHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-16-28-23(17-27-18)25(31)30-14-12-20(13-15-30)7-6-19-8-10-21(11-9-19)32-26-29-22-4-2-3-5-24(22)33-26/h2-5,8-11,16-17,20H,6-7,12-15H2,1H3.

What are the key properties of [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?

[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 458.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 90982612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).