N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol

C24H28N4O3S — CID 177151098

About N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol

N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol (PubChem CID 177151098) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol.

Molecular Properties

• Compound Name: N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
• PubChem CID: 177151098
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
• SMILES: CN(CCNC=O)c1ccc2c(c1)-c1onc(N)c1CC21CC1.COc1ccccc1S
• InChI: InChI=1S/C17H20N4O2.C7H8OS/c1-21(7-6-19-10-22)11-2-3-14-12(8-11)15-13(16(18)20-23-15)9-17(14)4-5-17;1-8-6-4-2-3-5-7(6)9/h2-3,8,10H,4-7,9H2,1H3,(H2,18,20)(H,19,22);2-5,9H,1H3
• InChIKey: UFWQXIZWTGXFQZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol?

The IUPAC name of N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol (CID 177151098) is N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol.

What is the SMILES notation for N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol?

The canonical SMILES for N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol is CN(CCNC=O)c1ccc2c(c1)-c1onc(N)c1CC21CC1.COc1ccccc1S.

What is the InChIKey of N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol?

The InChIKey is UFWQXIZWTGXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.C7H8OS/c1-21(7-6-19-10-22)11-2-3-14-12(8-11)15-13(16(18)20-23-15)9-17(14)4-5-17;1-8-6-4-2-3-5-7(6)9/h2-3,8,10H,4-7,9H2,1H3,(H2,18,20)(H,19,22);2-5,9H,1H3.

What are the key properties of N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol?

N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol has a molecular weight of 452.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol is sourced from PubChem (CID 177151098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).