tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C29H43N5O7S — CID 138106863

About tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 138106863) has the molecular formula C29H43N5O7S and a molecular weight of 605.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• PubChem CID: 138106863
• Molecular Formula: C29H43N5O7S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.29
• IUPAC Name: tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccc(C(=O)NCCCOCCOCCOCCCN)cc3)sc2C1
• InChI: InChI=1S/C29H43N5O7S/c1-29(2,3)41-28(37)34-13-10-23-24(20-34)42-27(32-23)33-26(36)22-8-6-21(7-9-22)25(35)31-12-5-15-39-17-19-40-18-16-38-14-4-11-30/h6-9H,4-5,10-20,30H2,1-3H3,(H,31,35)(H,32,33,36)
• InChIKey: PLSJWZWFYIMRSQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 138106863) is tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccc(C(=O)NCCCOCCOCCOCCCN)cc3)sc2C1.

What is the InChIKey of tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The InChIKey is PLSJWZWFYIMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O7S/c1-29(2,3)41-28(37)34-13-10-23-24(20-34)42-27(32-23)33-26(36)22-8-6-21(7-9-22)25(35)31-12-5-15-39-17-19-40-18-16-38-14-4-11-30/h6-9H,4-5,10-20,30H2,1-3H3,(H,31,35)(H,32,33,36).

What are the key properties of tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 3.21, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 138106863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).