tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

C27H43N3O3SSi — CID 177309291

About tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (PubChem CID 177309291) has the molecular formula C27H43N3O3SSi and a molecular weight of 517.81 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• PubChem CID: 177309291
• Molecular Formula: C27H43N3O3SSi
• Molecular Weight: 517.81 g/mol
• Exact Mass: 517.28
• IUPAC Name: tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)OC(C)(C)C)c(N(CCO[Si](C)(C)C(C)(C)C)C2CC2)c1
• InChI: InChI=1S/C27H43N3O3SSi/c1-19-24(34-18-29-19)20-10-11-21(17-28-25(31)33-26(2,3)4)23(16-20)30(22-12-13-22)14-15-32-35(8,9)27(5,6)7/h10-11,16,18,22H,12-15,17H2,1-9H3,(H,28,31)
• InChIKey: OWFGRAMSLJJAIT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.81
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (CID 177309291) is tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)OC(C)(C)C)c(N(CCO[Si](C)(C)C(C)(C)C)C2CC2)c1.

What is the InChIKey of tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The InChIKey is OWFGRAMSLJJAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O3SSi/c1-19-24(34-18-29-19)20-10-11-21(17-28-25(31)33-26(2,3)4)23(16-20)30(22-12-13-22)14-15-32-35(8,9)27(5,6)7/h10-11,16,18,22H,12-15,17H2,1-9H3,(H,28,31).

What are the key properties of tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 517.81 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 177309291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).