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

C19H24ClN3O3S — CID 15991520

IUPACtert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3Cl)o2)CC1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)16-21-22-17(25-16)27-12-14-6-4-5-7-15(14)20/h4-7,13H,8-12H2,1-3H3
InChIKeyNLBQZZZTNTYJKY-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.13
Rot. Bonds4

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

tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 15991520) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID15991520
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3Cl)o2)CC1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)16-21-22-17(25-16)27-12-14-6-4-5-7-15(14)20/h4-7,13H,8-12H2,1-3H3
InChIKeyNLBQZZZTNTYJKY-UHFFFAOYSA-N
XLogP5.13
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 15991520) is tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3Cl)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NLBQZZZTNTYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)16-21-22-17(25-16)27-12-14-6-4-5-7-15(14)20/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 409.94 g/mol, XLogP of 5.13, 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-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15991520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).