2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide

C22H26N4O9S — CID 91355362

About 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (PubChem CID 91355362) has the molecular formula C22H26N4O9S and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
• PubChem CID: 91355362
• Molecular Formula: C22H26N4O9S
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
• SMILES: COC(CNC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2nc(N)sc2O)c(O)c1O)c1ccccc1
• InChI: InChI=1S/C22H26N4O9S/c1-35-13(10-5-3-2-4-6-10)9-24-22(33,34)8-11-16(28)18(30)15(19(31)17(11)29)26-14(27)7-12-20(32)36-21(23)25-12/h2-6,13,24,28-34H,7-9H2,1H3,(H2,23,25)(H,26,27)
• InChIKey: AWAHQIMUFPJADV-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 230.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (CID 91355362) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is COC(CNC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2nc(N)sc2O)c(O)c1O)c1ccccc1.

What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The InChIKey is AWAHQIMUFPJADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O9S/c1-35-13(10-5-3-2-4-6-10)9-24-22(33,34)8-11-16(28)18(30)15(19(31)17(11)29)26-14(27)7-12-20(32)36-21(23)25-12/h2-6,13,24,28-34H,7-9H2,1H3,(H2,23,25)(H,26,27).

What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide has a molecular weight of 522.54 g/mol, XLogP of 0.59, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is sourced from PubChem (CID 91355362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).