N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide

C26H33N7OS — CID 89247153

About N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide

N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 89247153) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 89247153
• Molecular Formula: C26H33N7OS
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
• SMILES: [H]/N=C(\N)CN(Cc1ccc(CN2CCC3(CCN(Cc4cccs4)C3)C2)cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C26H33N7OS/c27-23(28)17-33(25(34)24-29-9-10-30-24)15-21-5-3-20(4-6-21)14-31-11-7-26(18-31)8-12-32(19-26)16-22-2-1-13-35-22/h1-6,9-10,13H,7-8,11-12,14-19H2,(H3,27,28)(H,29,30)
• InChIKey: KZRPSHJCVCVJCC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
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 N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide (CID 89247153) is N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide is [H]/N=C(\N)CN(Cc1ccc(CN2CCC3(CCN(Cc4cccs4)C3)C2)cc1)C(=O)c1ncc[nH]1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide?

The InChIKey is KZRPSHJCVCVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c27-23(28)17-33(25(34)24-29-9-10-30-24)15-21-5-3-20(4-6-21)14-31-11-7-26(18-31)8-12-32(19-26)16-22-2-1-13-35-22/h1-6,9-10,13H,7-8,11-12,14-19H2,(H3,27,28)(H,29,30).

What are the key properties of N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide?

N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 491.67 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 89247153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).