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

C14H23N3O3S — CID 663018

IUPACtert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-9-21-13-17-16-11(19-13)6-8-15-12(18)20-14(3,4)5/h7H,6,8-9H2,1-5H3,(H,15,18)
InChIKeyXDMYEGIAXUSLEM-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.20
Rot. Bonds6

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

tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 663018) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID663018
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-9-21-13-17-16-11(19-13)6-8-15-12(18)20-14(3,4)5/h7H,6,8-9H2,1-5H3,(H,15,18)
InChIKeyXDMYEGIAXUSLEM-UHFFFAOYSA-N
XLogP3.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
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tert-butyl N-[2-(5-propan-2-ylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
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tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
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tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
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tert-butyl N-[[5-[2-(methylamino)-2-oxoethyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 165033228
tert-butyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
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ethyl N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 663018) is tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is XDMYEGIAXUSLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)7-9-21-13-17-16-11(19-13)6-8-15-12(18)20-14(3,4)5/h7H,6,8-9H2,1-5H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 313.42 g/mol, XLogP of 3.20, 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-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 663018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).