2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide

C21H24N4O5S — CID 91102382

About 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide (PubChem CID 91102382) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide
• PubChem CID: 91102382
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide
• SMILES: Nc1nc(CC(=O)Nc2c(O)c(O)c(CCNCCc3ccccc3)c(O)c2O)cs1
• InChI: InChI=1S/C21H24N4O5S/c22-21-24-13(11-31-21)10-15(26)25-16-19(29)17(27)14(18(28)20(16)30)7-9-23-8-6-12-4-2-1-3-5-12/h1-5,11,23,27-30H,6-10H2,(H2,22,24)(H,25,26)
• InChIKey: NBKLDASLRCJIIT-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 160.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide (CID 91102382) is 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide is Nc1nc(CC(=O)Nc2c(O)c(O)c(CCNCCc3ccccc3)c(O)c2O)cs1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide?

The InChIKey is NBKLDASLRCJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c22-21-24-13(11-31-21)10-15(26)25-16-19(29)17(27)14(18(28)20(16)30)7-9-23-8-6-12-4-2-1-3-5-12/h1-5,11,23,27-30H,6-10H2,(H2,22,24)(H,25,26).

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide?

2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 2.10, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetrahydroxy-4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide is sourced from PubChem (CID 91102382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).