2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide

C27H34N6O4S — CID 163581728

About 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide

2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide (PubChem CID 163581728) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide.

Molecular Properties

• Compound Name: 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide
• PubChem CID: 163581728
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide
• SMILES: Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(CC[NH+]([O-])O)c1
• InChI: InChI=1S/C27H34N6O4S/c28-26-25(24(34)20-3-1-2-19(18-20)8-13-33(35)36)38-27(30-26)29-21-4-6-22(7-5-21)31-11-9-23(10-12-31)32-14-16-37-17-15-32/h1-7,18,23,33,35H,8-17,28H2,(H,29,30)
• InChIKey: GICSMZQUZKOXNN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 131.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide?

The IUPAC name of 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide (CID 163581728) is 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide.

What is the SMILES notation for 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide?

The canonical SMILES for 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide is Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(CC[NH+]([O-])O)c1.

What is the InChIKey of 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide?

The InChIKey is GICSMZQUZKOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c28-26-25(24(34)20-3-1-2-19(18-20)8-13-33(35)36)38-27(30-26)29-21-4-6-22(7-5-21)31-11-9-23(10-12-31)32-14-16-37-17-15-32/h1-7,18,23,33,35H,8-17,28H2,(H,29,30).

What are the key properties of 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide?

2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide has a molecular weight of 538.67 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide is sourced from PubChem (CID 163581728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).