4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one

C25H26ClN3O5S — CID 57170574

About 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one

4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (PubChem CID 57170574) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
• PubChem CID: 57170574
• Molecular Formula: C25H26ClN3O5S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.13
• IUPAC Name: 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
• SMILES: COCC1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)COc1cc(Cl)cs1
• InChI: InChI=1S/C25H26ClN3O5S/c1-32-14-21-25(31)28(9-10-29(21)23(30)15-34-24-11-20(26)16-35-24)13-17-3-5-18(6-4-17)19-7-8-22(33-2)27-12-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3
• InChIKey: ISAAXJOTMHQBEZ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?

The IUPAC name of 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (CID 57170574) is 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?

The canonical SMILES for 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is COCC1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)COc1cc(Cl)cs1.

What is the InChIKey of 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?

The InChIKey is ISAAXJOTMHQBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-32-14-21-25(31)28(9-10-29(21)23(30)15-34-24-11-20(26)16-35-24)13-17-3-5-18(6-4-17)19-7-8-22(33-2)27-12-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3.

What are the key properties of 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?

4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one has a molecular weight of 516.02 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 57170574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).