1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone

C22H29N3OS+2 — CID 8834739

About 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone

1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone (PubChem CID 8834739) has the molecular formula C22H29N3OS+2 and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone
• PubChem CID: 8834739
• Molecular Formula: C22H29N3OS+2
• Molecular Weight: 383.56 g/mol
• Exact Mass: 383.20
• IUPAC Name: 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone
• SMILES: O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)N1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C22H27N3OS/c26-22(25-10-8-20(9-11-25)19-5-2-1-3-6-19)18-24-14-12-23(13-15-24)17-21-7-4-16-27-21/h1-8,16H,9-15,17-18H2/p+2
• InChIKey: BWEJMNDGMYXPQD-UHFFFAOYSA-P
• XLogP: 0.35
• TPSA: 29.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.56
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone?

The IUPAC name of 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone (CID 8834739) is 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone.

What is the SMILES notation for 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone?

The canonical SMILES for 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone is O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)N1CC=C(c2ccccc2)CC1.

What is the InChIKey of 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone?

The InChIKey is BWEJMNDGMYXPQD-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N3OS/c26-22(25-10-8-20(9-11-25)19-5-2-1-3-6-19)18-24-14-12-23(13-15-24)17-21-7-4-16-27-21/h1-8,16H,9-15,17-18H2/p+2.

What are the key properties of 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone?

1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 383.56 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 8834739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).