2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide

C28H37N3O3SSi — CID 22242941

IUPAC2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)N(CCO)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1
InChIInChI=1S/C28H37N3O3SSi/c1-21(2)31(16-17-32)26(33)25-20-35-27(29-25)30-18-22(19-30)34-36(28(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,32H,16-19H2,1-5H3
InChIKeyLRPQFPNFWNNQSM-UHFFFAOYSA-N
MW523.78 g/mol
LogP3.75
Rot. Bonds9

About 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 22242941) has the molecular formula C28H37N3O3SSi and a molecular weight of 523.78 g/mol. Its IUPAC name is 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID22242941
Molecular FormulaC28H37N3O3SSi
Molecular Weight523.78 g/mol
Exact Mass523.23
IUPAC Name2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)N(CCO)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1
InChIInChI=1S/C28H37N3O3SSi/c1-21(2)31(16-17-32)26(33)25-20-35-27(29-25)30-18-22(19-30)34-36(28(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,32H,16-19H2,1-5H3
InChIKeyLRPQFPNFWNNQSM-UHFFFAOYSA-N
XLogP3.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
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]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 22242941) is 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)N(CCO)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1.
What is the InChIKey of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LRPQFPNFWNNQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3SSi/c1-21(2)31(16-17-32)26(33)25-20-35-27(29-25)30-18-22(19-30)34-36(28(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,32H,16-19H2,1-5H3.
What are the key properties of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 523.78 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 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]-N-(2-hydroxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22242941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).