2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate

C23H32N4O5S — CID 123391887

About 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate

2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 123391887) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
• PubChem CID: 123391887
• Molecular Formula: C23H32N4O5S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
• SMILES: O=C(NC(=O)C1CCSC1NC(=O)C1CN2CCCCC2N1)OCCOCc1ccccc1
• InChI: InChI=1S/C23H32N4O5S/c28-20(26-23(30)32-12-11-31-15-16-6-2-1-3-7-16)17-9-13-33-22(17)25-21(29)18-14-27-10-5-4-8-19(27)24-18/h1-3,6-7,17-19,22,24H,4-5,8-15H2,(H,25,29)(H,26,28,30)
• InChIKey: MHNGFSPJKBOISS-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate (CID 123391887) is 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate is O=C(NC(=O)C1CCSC1NC(=O)C1CN2CCCCC2N1)OCCOCc1ccccc1.

What is the InChIKey of 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?

The InChIKey is MHNGFSPJKBOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c28-20(26-23(30)32-12-11-31-15-16-6-2-1-3-7-16)17-9-13-33-22(17)25-21(29)18-14-27-10-5-4-8-19(27)24-18/h1-3,6-7,17-19,22,24H,4-5,8-15H2,(H,25,29)(H,26,28,30).

What are the key properties of 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?

2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 476.60 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123391887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).