[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone

C27H33N3O2S2Si — CID 22242814

IUPAC[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCC(C)(C)[Si](OC1CN(c2nc(C(=O)N3CCSCC3)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O2S2Si/c1-27(2,3)35(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-21-18-30(19-21)26-28-24(20-34-26)25(31)29-14-16-33-17-15-29/h4-13,20-21H,14-19H2,1-3H3
InChIKeyDLZKXLQIJLIRKE-UHFFFAOYSA-N
MW523.80 g/mol
LogP4.10
Rot. Bonds6

About [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone

[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 22242814) has the molecular formula C27H33N3O2S2Si and a molecular weight of 523.80 g/mol. Its IUPAC name is [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID22242814
Molecular FormulaC27H33N3O2S2Si
Molecular Weight523.80 g/mol
Exact Mass523.18
IUPAC Name[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCC(C)(C)[Si](OC1CN(c2nc(C(=O)N3CCSCC3)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O2S2Si/c1-27(2,3)35(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-21-18-30(19-21)26-28-24(20-34-26)25(31)29-14-16-33-17-15-29/h4-13,20-21H,14-19H2,1-3H3
InChIKeyDLZKXLQIJLIRKE-UHFFFAOYSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone (CID 22242814) is [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone is CC(C)(C)[Si](OC1CN(c2nc(C(=O)N3CCSCC3)cs2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is DLZKXLQIJLIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S2Si/c1-27(2,3)35(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-21-18-30(19-21)26-28-24(20-34-26)25(31)29-14-16-33-17-15-29/h4-13,20-21H,14-19H2,1-3H3.
What are the key properties of [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 523.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 22242814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).