tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate

C31H45N3O6SSi — CID 91152964

IUPACtert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3C=C(O)N(CC[Si](C)(C)C)S3(=O)=O)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C31H45N3O6SSi/c1-31(2,3)40-30(36)32-16-10-13-26(21-32)19-25-14-15-27(28(20-25)39-23-24-11-8-7-9-12-24)34-22-29(35)33(41(34,37)38)17-18-42(4,5)6/h7-9,11-12,14-15,20,22,26,35H,10,13,16-19,21,23H2,1-6H3
InChIKeyDGXIBANRHVXPHU-UHFFFAOYSA-N
MW615.87 g/mol
LogP6.52
Rot. Bonds9

About tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate (PubChem CID 91152964) has the molecular formula C31H45N3O6SSi and a molecular weight of 615.87 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
PubChem CID91152964
Molecular FormulaC31H45N3O6SSi
Molecular Weight615.87 g/mol
Exact Mass615.28
IUPAC Nametert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3C=C(O)N(CC[Si](C)(C)C)S3(=O)=O)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C31H45N3O6SSi/c1-31(2,3)40-30(36)32-16-10-13-26(21-32)19-25-14-15-27(28(20-25)39-23-24-11-8-7-9-12-24)34-22-29(35)33(41(34,37)38)17-18-42(4,5)6/h7-9,11-12,14-15,20,22,26,35H,10,13,16-19,21,23H2,1-6H3
InChIKeyDGXIBANRHVXPHU-UHFFFAOYSA-N
XLogP6.52
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.87
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
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tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090320
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CID 146286115
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
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tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate (CID 91152964) is tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3C=C(O)N(CC[Si](C)(C)C)S3(=O)=O)c(OCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate?
The InChIKey is DGXIBANRHVXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6SSi/c1-31(2,3)40-30(36)32-16-10-13-26(21-32)19-25-14-15-27(28(20-25)39-23-24-11-8-7-9-12-24)34-22-29(35)33(41(34,37)38)17-18-42(4,5)6/h7-9,11-12,14-15,20,22,26,35H,10,13,16-19,21,23H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate has a molecular weight of 615.87 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91152964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).