6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate

C29H35N5O5S — CID 144862903

About 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate

6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate (PubChem CID 144862903) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate.

Molecular Properties

• Compound Name: 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate
• PubChem CID: 144862903
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate
• SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(N)=O)cnc3N)c2)no1.COC(=O)CCCCSC
• InChI: InChI=1S/C22H21N5O3.C7H14O2S/c1-22(2,3)17-11-18(27-30-17)26-21(29)15-6-4-5-13(9-15)7-8-14-10-16(20(24)28)12-25-19(14)23;1-9-7(8)5-3-4-6-10-2/h4-6,9-12H,1-3H3,(H2,23,25)(H2,24,28)(H,26,27,29);3-6H2,1-2H3
• InChIKey: LACRBKKOZXVZFU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 163.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate?

The IUPAC name of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate (CID 144862903) is 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate.

What is the SMILES notation for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate?

The canonical SMILES for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate is CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(N)=O)cnc3N)c2)no1.COC(=O)CCCCSC.

What is the InChIKey of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate?

The InChIKey is LACRBKKOZXVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3.C7H14O2S/c1-22(2,3)17-11-18(27-30-17)26-21(29)15-6-4-5-13(9-15)7-8-14-10-16(20(24)28)12-25-19(14)23;1-9-7(8)5-3-4-6-10-2/h4-6,9-12H,1-3H3,(H2,23,25)(H2,24,28)(H,26,27,29);3-6H2,1-2H3.

What are the key properties of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate?

6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate has a molecular weight of 565.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide;methyl 5-methylsulfanylpentanoate is sourced from PubChem (CID 144862903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).