3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

C30H36N6O4S — CID 118542946

About 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542946) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
• PubChem CID: 118542946
• Molecular Formula: C30H36N6O4S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.25
• IUPAC Name: 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(S(=O)(=O)c4ccncc4)CC3)C2=O)c1
• InChI: InChI=1S/C30H36N6O4S/c31-29(32)26-7-4-8-27(17-26)36-20-25(22-40-21-24-5-2-1-3-6-24)19-34(30(36)37)18-23-11-15-35(16-12-23)41(38,39)28-9-13-33-14-10-28/h1-10,13-14,17,23,25H,11-12,15-16,18-22H2,(H3,31,32)
• InChIKey: WABVLMYCNGNSSU-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.54
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-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The IUPAC name of 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542946) is 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The canonical SMILES for 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(S(=O)(=O)c4ccncc4)CC3)C2=O)c1.

What is the InChIKey of 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The InChIKey is WABVLMYCNGNSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c31-29(32)26-7-4-8-27(17-26)36-20-25(22-40-21-24-5-2-1-3-6-24)19-34(30(36)37)18-23-11-15-35(16-12-23)41(38,39)28-9-13-33-14-10-28/h1-10,13-14,17,23,25H,11-12,15-16,18-22H2,(H3,31,32).

What are the key properties of 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 576.72 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).