tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C17H23N3O3S — CID 933649

IUPACtert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-5-7-13(8-6-12)11-24-16-20-19-14(22-16)9-10-18-15(21)23-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyVPRHBGRMVPOWOV-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 933649) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID933649
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-5-7-13(8-6-12)11-24-16-20-19-14(22-16)9-10-18-15(21)23-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyVPRHBGRMVPOWOV-UHFFFAOYSA-N
XLogP3.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 933649) is tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is Cc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1.
What is the InChIKey of tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is VPRHBGRMVPOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-5-7-13(8-6-12)11-24-16-20-19-14(22-16)9-10-18-15(21)23-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).