tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate

C19H25N3O3S — CID 15991518

IUPACtert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3)o2)CC1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(23)22-11-9-15(10-12-22)16-20-21-17(24-16)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyUCJQVKSQKNCCOO-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate (PubChem CID 15991518) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
PubChem CID15991518
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3)o2)CC1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(23)22-11-9-15(10-12-22)16-20-21-17(24-16)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyUCJQVKSQKNCCOO-UHFFFAOYSA-N
XLogP4.48
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 16876436
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 59347479
tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate
CID 155248580
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate (CID 15991518) is tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3)o2)CC1.
What is the InChIKey of tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is UCJQVKSQKNCCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-18(23)22-11-9-15(10-12-22)16-20-21-17(24-16)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.48, 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-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 15991518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).