N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide

C27H38N6O6S — CID 143780624

About N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide

N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide (PubChem CID 143780624) has the molecular formula C27H38N6O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide
• PubChem CID: 143780624
• Molecular Formula: C27H38N6O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide
• SMILES: COc1cc(C)cc(C)c1CNC(=O)CS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C)CC3)cn2)C(=O)C1
• InChI: InChI=1S/C27H38N6O6S/c1-19-11-20(2)22(23(12-19)38-4)13-29-25(34)18-40(36,37)32-9-10-33(27(35)16-32)24-14-30-26(15-28-24)39-17-21-5-7-31(3)8-6-21/h11-12,14-15,21H,5-10,13,16-18H2,1-4H3,(H,29,34)
• InChIKey: PGZXPGITVKNSMH-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide?

The IUPAC name of N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide (CID 143780624) is N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide.

What is the SMILES notation for N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide?

The canonical SMILES for N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide is COc1cc(C)cc(C)c1CNC(=O)CS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C)CC3)cn2)C(=O)C1.

What is the InChIKey of N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide?

The InChIKey is PGZXPGITVKNSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O6S/c1-19-11-20(2)22(23(12-19)38-4)13-29-25(34)18-40(36,37)32-9-10-33(27(35)16-32)24-14-30-26(15-28-24)39-17-21-5-7-31(3)8-6-21/h11-12,14-15,21H,5-10,13,16-18H2,1-4H3,(H,29,34).

What are the key properties of N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide?

N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide has a molecular weight of 574.70 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-[4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-3-oxopiperazin-1-yl]sulfonylacetamide is sourced from PubChem (CID 143780624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).