2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone

C30H27N5OS — CID 159308184

About 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone

2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone (PubChem CID 159308184) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone
• PubChem CID: 159308184
• Molecular Formula: C30H27N5OS
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone
• SMILES: O=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccsc1
• InChI: InChI=1S/C30H27N5OS/c36-29(26-9-15-37-21-26)16-22-3-5-24(6-4-22)25-7-8-27-28(17-25)33-30(19-32-27)35-13-11-34(12-14-35)20-23-2-1-10-31-18-23/h1-10,15,17-19,21H,11-14,16,20H2
• InChIKey: LCENXMSVOBIUIH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone?

The IUPAC name of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone (CID 159308184) is 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone.

What is the SMILES notation for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone?

The canonical SMILES for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone is O=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccsc1.

What is the InChIKey of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone?

The InChIKey is LCENXMSVOBIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c36-29(26-9-15-37-21-26)16-22-3-5-24(6-4-22)25-7-8-27-28(17-25)33-30(19-32-27)35-13-11-34(12-14-35)20-23-2-1-10-31-18-23/h1-10,15,17-19,21H,11-14,16,20H2.

What are the key properties of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone?

2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone has a molecular weight of 505.65 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone is sourced from PubChem (CID 159308184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).