[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate

C39H42N10O6 — CID 158513144

About [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate

[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 158513144) has the molecular formula C39H42N10O6 and a molecular weight of 746.83 g/mol. Its IUPAC name is [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate
• PubChem CID: 158513144
• Molecular Formula: C39H42N10O6
• Molecular Weight: 746.83 g/mol
• Exact Mass: 746.33
• IUPAC Name: [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.Nc1cc(C(=O)N2CCNCC2)cc(-c2nc3ncccc3o2)c1
• InChI: InChI=1S/C22H25N5O4.C17H17N5O2/c1-22(2,3)31-21(29)27-9-7-26(8-10-27)20(28)15-11-14(12-16(23)13-15)19-25-18-17(30-19)5-4-6-24-18;18-13-9-11(16-21-15-14(24-16)2-1-3-20-15)8-12(10-13)17(23)22-6-4-19-5-7-22/h4-6,11-13H,7-10,23H2,1-3H3;1-3,8-10,19H,4-7,18H2
• InChIKey: HLHQWWPWEBCXQC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 212.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate?

The IUPAC name of [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate (CID 158513144) is [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate?

The canonical SMILES for [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.Nc1cc(C(=O)N2CCNCC2)cc(-c2nc3ncccc3o2)c1.

What is the InChIKey of [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate?

The InChIKey is HLHQWWPWEBCXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.C17H17N5O2/c1-22(2,3)31-21(29)27-9-7-26(8-10-27)20(28)15-11-14(12-16(23)13-15)19-25-18-17(30-19)5-4-6-24-18;18-13-9-11(16-21-15-14(24-16)2-1-3-20-15)8-12(10-13)17(23)22-6-4-19-5-7-22/h4-6,11-13H,7-10,23H2,1-3H3;1-3,8-10,19H,4-7,18H2.

What are the key properties of [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate?

[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 746.83 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 158513144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).