1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one

C32H37N3O2SSi — CID 173367604

IUPAC1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
SMILESCc1nnsc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37N3O2SSi/c1-22-26(38-34-33-22)27(36)32(39(5)6)28(35(29(32)37)30(2,3)4)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27-28,36,39H,1-6H3
InChIKeyNDENRUZPLGUXAK-UHFFFAOYSA-N
MW555.82 g/mol
LogP6.15
Rot. Bonds7

About 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one

1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one (PubChem CID 173367604) has the molecular formula C32H37N3O2SSi and a molecular weight of 555.82 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
PubChem CID173367604
Molecular FormulaC32H37N3O2SSi
Molecular Weight555.82 g/mol
Exact Mass555.24
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
SMILESCc1nnsc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37N3O2SSi/c1-22-26(38-34-33-22)27(36)32(39(5)6)28(35(29(32)37)30(2,3)4)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27-28,36,39H,1-6H3
InChIKeyNDENRUZPLGUXAK-UHFFFAOYSA-N
XLogP6.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[Tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
CID 21278048

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one (CID 173367604) is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one is Cc1nnsc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The InChIKey is NDENRUZPLGUXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2SSi/c1-22-26(38-34-33-22)27(36)32(39(5)6)28(35(29(32)37)30(2,3)4)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27-28,36,39H,1-6H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one has a molecular weight of 555.82 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one is sourced from PubChem (CID 173367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).