3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C26H35N5O5S — CID 118542927

About 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542927) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
• PubChem CID: 118542927
• Molecular Formula: C26H35N5O5S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(N2CC(COC)CN(CC3CCN(S(=O)(=O)c4cccc(OC)c4)CC3)C2=O)c1
• InChI: InChI=1S/C26H35N5O5S/c1-35-18-20-16-29(26(32)31(17-20)22-6-3-5-21(13-22)25(27)28)15-19-9-11-30(12-10-19)37(33,34)24-8-4-7-23(14-24)36-2/h3-8,13-14,19-20H,9-12,15-18H2,1-2H3,(H3,27,28)
• InChIKey: SNVUUJAPQRMXQD-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The IUPAC name of 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542927) is 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The canonical SMILES for 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(COC)CN(CC3CCN(S(=O)(=O)c4cccc(OC)c4)CC3)C2=O)c1.

What is the InChIKey of 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The InChIKey is SNVUUJAPQRMXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-35-18-20-16-29(26(32)31(17-20)22-6-3-5-21(13-22)25(27)28)15-19-9-11-30(12-10-19)37(33,34)24-8-4-7-23(14-24)36-2/h3-8,13-14,19-20H,9-12,15-18H2,1-2H3,(H3,27,28).

What are the key properties of 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 529.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).