[(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate

C24H23ClN4O3S — CID 10368008

About [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate

[(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate (PubChem CID 10368008) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate.

Molecular Properties

• Compound Name: [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate
• PubChem CID: 10368008
• Molecular Formula: C24H23ClN4O3S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.12
• IUPAC Name: [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate
• SMILES: [H]/N=C1\CCCCN1c1ccc(NC(=O)[C@H](OC(=O)Nc2ccc(Cl)s2)c2ccccc2)cc1
• InChI: InChI=1S/C24H23ClN4O3S/c25-19-13-14-21(33-19)28-24(31)32-22(16-6-2-1-3-7-16)23(30)27-17-9-11-18(12-10-17)29-15-5-4-8-20(29)26/h1-3,6-7,9-14,22,26H,4-5,8,15H2,(H,27,30)(H,28,31)/b26-20+/t22-/m1/s1
• InChIKey: RXIWYMILDKEDPG-PHRANEHHSA-N
• XLogP: 6.30
• TPSA: 94.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate?

The IUPAC name of [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate (CID 10368008) is [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate.

What is the SMILES notation for [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate?

The canonical SMILES for [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate is [H]/N=C1\CCCCN1c1ccc(NC(=O)[C@H](OC(=O)Nc2ccc(Cl)s2)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate?

The InChIKey is RXIWYMILDKEDPG-PHRANEHHSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c25-19-13-14-21(33-19)28-24(31)32-22(16-6-2-1-3-7-16)23(30)27-17-9-11-18(12-10-17)29-15-5-4-8-20(29)26/h1-3,6-7,9-14,22,26H,4-5,8,15H2,(H,27,30)(H,28,31)/b26-20+/t22-/m1/s1.

What are the key properties of [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate?

[(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate has a molecular weight of 482.99 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate is sourced from PubChem (CID 10368008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).