tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C20H24ClN3O3S2 — CID 15479633

IUPACtert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](Oc3nsnc3SCc3ccc(Cl)cc3)[C@@H]1C2
InChIInChI=1S/C20H24ClN3O3S2/c1-20(2,3)27-19(25)24-10-13-8-15(24)16(9-13)26-17-18(23-29-22-17)28-11-12-4-6-14(21)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyUVNYVIXGAAVXGJ-KBMXLJTQSA-N
MW454.02 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15479633) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15479633
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Nametert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](Oc3nsnc3SCc3ccc(Cl)cc3)[C@@H]1C2
InChIInChI=1S/C20H24ClN3O3S2/c1-20(2,3)27-19(25)24-10-13-8-15(24)16(9-13)26-17-18(23-29-22-17)28-11-12-4-6-14(21)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyUVNYVIXGAAVXGJ-KBMXLJTQSA-N
XLogP5.26
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
tert-butyl 6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876498
potassium;tert-butyl (6S)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (6S)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;2-methylpropan-2-olate
CID 157453679
tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146589302
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166154091
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 15479633) is tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H](Oc3nsnc3SCc3ccc(Cl)cc3)[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UVNYVIXGAAVXGJ-KBMXLJTQSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-20(2,3)27-19(25)24-10-13-8-15(24)16(9-13)26-17-18(23-29-22-17)28-11-12-4-6-14(21)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 454.02 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S)-6-[[4-[(4-chlorophenyl)methylsulfanyl]-1,2,5-thiadiazol-3-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15479633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).