4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H46N8O3S — CID 160502248

About 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 160502248) has the molecular formula C36H46N8O3S and a molecular weight of 670.88 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 160502248
• Molecular Formula: C36H46N8O3S
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.34
• IUPAC Name: 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)C1CCS(=C)(=O)CC1
• InChI: InChI=1S/C36H46N8O3S/c1-40-24-41-34(39)28-5-3-25(4-6-28)26-9-15-43(16-10-26)32(45)22-42-17-13-36(23-42)14-18-44(35(36)46)29-7-8-31(37)30(21-29)33(38)27-11-19-48(2,47)20-12-27/h3-9,21,24,27,38H,2,10-20,22-23,37H2,1H3,(H2,39,40,41)/b38-33+/t27?,36-,48?/m0/s1
• InChIKey: XGXWYDZEOFHDIM-IGEMLUMLSA-N
• XLogP: 2.87
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 160502248) is 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The canonical SMILES for 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)C1CCS(=C)(=O)CC1.

What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is XGXWYDZEOFHDIM-IGEMLUMLSA-N. The full InChI is InChI=1S/C36H46N8O3S/c1-40-24-41-34(39)28-5-3-25(4-6-28)26-9-15-43(16-10-26)32(45)22-42-17-13-36(23-42)14-18-44(35(36)46)29-7-8-31(37)30(21-29)33(38)27-11-19-48(2,47)20-12-27/h3-9,21,24,27,38H,2,10-20,22-23,37H2,1H3,(H2,39,40,41)/b38-33+/t27?,36-,48?/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 670.88 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 160502248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).