1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone

C30H36ClN3O2S — CID 45249691

About 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 45249691) has the molecular formula C30H36ClN3O2S and a molecular weight of 538.16 g/mol. Its IUPAC name is 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 45249691
• Molecular Formula: C30H36ClN3O2S
• Molecular Weight: 538.16 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: O=C(Cc1cccs1)N1CCCCC1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1
• InChI: InChI=1S/C30H36ClN3O2S/c31-25-7-4-9-27(21-25)33-16-14-32(15-17-33)23-24-6-3-10-28(20-24)36-18-12-26-8-1-2-13-34(26)30(35)22-29-11-5-19-37-29/h3-7,9-11,19-21,26H,1-2,8,12-18,22-23H2
• InChIKey: OBWIGMITJPMZTA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.16
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 45249691) is 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCCC1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1.

What is the InChIKey of 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is OBWIGMITJPMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2S/c31-25-7-4-9-27(21-25)33-16-14-32(15-17-33)23-24-6-3-10-28(20-24)36-18-12-26-8-1-2-13-34(26)30(35)22-29-11-5-19-37-29/h3-7,9-11,19-21,26H,1-2,8,12-18,22-23H2.

What are the key properties of 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?

1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 538.16 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 45249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).