tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C19H23ClFN3O3S — CID 16876436

IUPACtert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C19H23ClFN3O3S/c1-19(2,3)27-18(25)24-9-7-12(8-10-24)16-22-23-17(26-16)28-11-13-14(20)5-4-6-15(13)21/h4-6,12H,7-11H2,1-3H3
InChIKeyHEAXKTDNRQIPKQ-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 16876436) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID16876436
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC Nametert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C19H23ClFN3O3S/c1-19(2,3)27-18(25)24-9-7-12(8-10-24)16-22-23-17(26-16)28-11-13-14(20)5-4-6-15(13)21/h4-6,12H,7-11H2,1-3H3
InChIKeyHEAXKTDNRQIPKQ-UHFFFAOYSA-N
XLogP5.27
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 15991518
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
CID 7551999
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(2-chloro-6-fluorophenyl)methoxy]-4-ethylpiperidine-1-carboxylate
CID 113351223
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 16876436) is tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3c(F)cccc3Cl)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is HEAXKTDNRQIPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3S/c1-19(2,3)27-18(25)24-9-7-12(8-10-24)16-22-23-17(26-16)28-11-13-14(20)5-4-6-15(13)21/h4-6,12H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 16876436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).