tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C43H46F2N4O3S2Si — CID 68503233

IUPACtert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3N=C(c4cc(F)ccc4F)SC3(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc3)sc2C1
InChIInChI=1S/C43H46F2N4O3S2Si/c1-41(2,3)52-40(50)48-26-24-36-37(29-48)53-39(46-36)49-43(30-16-10-7-11-17-30,54-38(47-49)34-28-31(44)22-23-35(34)45)25-27-51-55(42(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,28H,24-27,29H2,1-6H3
InChIKeyCENMLFXWXKGJOM-UHFFFAOYSA-N
MW797.08 g/mol
LogP9.45
Rot. Bonds9

About tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 68503233) has the molecular formula C43H46F2N4O3S2Si and a molecular weight of 797.08 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID68503233
Molecular FormulaC43H46F2N4O3S2Si
Molecular Weight797.08 g/mol
Exact Mass796.27
IUPAC Nametert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3N=C(c4cc(F)ccc4F)SC3(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc3)sc2C1
InChIInChI=1S/C43H46F2N4O3S2Si/c1-41(2,3)52-40(50)48-26-24-36-37(29-48)53-39(46-36)49-43(30-16-10-7-11-17-30,54-38(47-49)34-28-31(44)22-23-35(34)45)25-27-51-55(42(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,28H,24-27,29H2,1-6H3
InChIKeyCENMLFXWXKGJOM-UHFFFAOYSA-N
XLogP9.45
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.08
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

2-[5-(2,5-difluorophenyl)-2-phenyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]ethanol
CID 59463930
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
CID 67214967
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
CID 87391331
N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide
CID 68505728
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68504837
tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 30601135
N'-[2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68503309
tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 68503233) is tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(N3N=C(c4cc(F)ccc4F)SC3(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc3)sc2C1.
What is the InChIKey of tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is CENMLFXWXKGJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N4O3S2Si/c1-41(2,3)52-40(50)48-26-24-36-37(29-48)53-39(46-36)49-43(30-16-10-7-11-17-30,54-38(47-49)34-28-31(44)22-23-35(34)45)25-27-51-55(42(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,28H,24-27,29H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 797.08 g/mol, XLogP of 9.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 68503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).