tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate

C25H29FN4O5S — CID 23525779

About tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate (PubChem CID 23525779) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
• PubChem CID: 23525779
• Molecular Formula: C25H29FN4O5S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
• SMILES: COc1ccc(C(=O)c2sc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)nc2N)cc1F
• InChI: InChI=1S/C25H29FN4O5S/c1-25(2,3)35-24(32)28-12-5-13-34-17-9-7-16(8-10-17)29-23-30-22(27)21(36-23)20(31)15-6-11-19(33-4)18(26)14-15/h6-11,14H,5,12-13,27H2,1-4H3,(H,28,32)(H,29,30)
• InChIKey: NPPWPGOCUQFIMY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 124.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate (CID 23525779) is tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate is COc1ccc(C(=O)c2sc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)nc2N)cc1F.

What is the InChIKey of tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate?

The InChIKey is NPPWPGOCUQFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-25(2,3)35-24(32)28-12-5-13-34-17-9-7-16(8-10-17)29-23-30-22(27)21(36-23)20(31)15-6-11-19(33-4)18(26)14-15/h6-11,14H,5,12-13,27H2,1-4H3,(H,28,32)(H,29,30).

What are the key properties of tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate?

tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate is sourced from PubChem (CID 23525779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).