(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C26H26N4OS — CID 42164508

About (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 42164508) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 42164508
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1
• InChI: InChI=1S/C26H26N4OS/c31-25(13-11-22-8-5-19-32-22)29-17-14-21(15-18-29)30-24(12-10-20-6-2-1-3-7-20)28-23-9-4-16-27-26(23)30/h1-9,11,13,16,19,21H,10,12,14-15,17-18H2/b13-11+
• InChIKey: RAZJUXMDYSSDKA-ACCUITESSA-N
• XLogP: 5.15
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 42164508) is (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1.

What is the InChIKey of (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is RAZJUXMDYSSDKA-ACCUITESSA-N. The full InChI is InChI=1S/C26H26N4OS/c31-25(13-11-22-8-5-19-32-22)29-17-14-21(15-18-29)30-24(12-10-20-6-2-1-3-7-20)28-23-9-4-16-27-26(23)30/h1-9,11,13,16,19,21H,10,12,14-15,17-18H2/b13-11+.

What are the key properties of (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 442.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 42164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).