2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate

C27H28N5O5S- — CID 166752238

About 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate

2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate (PubChem CID 166752238) has the molecular formula C27H28N5O5S- and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate.

Molecular Properties

• Compound Name: 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate
• PubChem CID: 166752238
• Molecular Formula: C27H28N5O5S-
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate
• SMILES: CC(C)c1nccc(C(C)CCOc2ncc(NC(=O)c3ncc(-c4ccccc4)o3)cc2S(=O)[O-])c1N
• InChI: InChI=1S/C27H29N5O5S/c1-16(2)24-23(28)20(9-11-29-24)17(3)10-12-36-26-22(38(34)35)13-19(14-30-26)32-25(33)27-31-15-21(37-27)18-7-5-4-6-8-18/h4-9,11,13-17H,10,12,28H2,1-3H3,(H,32,33)(H,34,35)/p-1
• InChIKey: BWAJGRQHDYBQBM-UHFFFAOYSA-M
• XLogP: 4.90
• TPSA: 156.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate?

The IUPAC name of 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate (CID 166752238) is 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate.

What is the SMILES notation for 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate?

The canonical SMILES for 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate is CC(C)c1nccc(C(C)CCOc2ncc(NC(=O)c3ncc(-c4ccccc4)o3)cc2S(=O)[O-])c1N.

What is the InChIKey of 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate?

The InChIKey is BWAJGRQHDYBQBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N5O5S/c1-16(2)24-23(28)20(9-11-29-24)17(3)10-12-36-26-22(38(34)35)13-19(14-30-26)32-25(33)27-31-15-21(37-27)18-7-5-4-6-8-18/h4-9,11,13-17H,10,12,28H2,1-3H3,(H,32,33)(H,34,35)/p-1.

What are the key properties of 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate?

2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate has a molecular weight of 534.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-2-propan-2-yl-4-pyridinyl)butoxy]-5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]pyridine-3-sulfinate is sourced from PubChem (CID 166752238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).