tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate

C16H27N3O3S — CID 662769

IUPACtert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESC=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1
InChIInChI=1S/C16H27N3O3S/c1-8-11(4)12(17-14(20)22-16(5,6)7)13-18-19-15(21-13)23-9-10(2)3/h11-12H,2,8-9H2,1,3-7H3,(H,17,20)/t11?,12-/m0/s1
InChIKeyUZOFRBHEEZZUOK-KIYNQFGBSA-N
MW341.48 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate (PubChem CID 662769) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate
PubChem CID662769
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESC=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1
InChIInChI=1S/C16H27N3O3S/c1-8-11(4)12(17-14(20)22-16(5,6)7)13-18-19-15(21-13)23-9-10(2)3/h11-12H,2,8-9H2,1,3-7H3,(H,17,20)/t11?,12-/m0/s1
InChIKeyUZOFRBHEEZZUOK-KIYNQFGBSA-N
XLogP4.35
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate with MolForge

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Related Compounds

(S)-tert-butyl (1-(5-((2-(diethylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate
CID 662458
(S)-tert-butyl (2-methyl-1-(5-((3-methylbut-2-en-1-yl)thio)-1,3,4-oxadiazol-2-yl)propyl)carbamate
CID 663264
(S)-tert-butyl (1-(5-((3-methylbut-2-en-1-yl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 667407
tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
CID 7472268
(S)-tert-butyl (1-(5-(butylthio)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate
CID 662556
(S)-tert-butyl (1-(5-(butylthio)-1,3,4-oxadiazol-2-yl)-3-methylbutyl)carbamate
CID 662751
tert-butyl N-[(1S)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665383
ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 665542
methyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 667205
(S)-tert-butyl (1-(5-(ethylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 7714696
tert-butyl {(1S)-3-(methylsulfanyl)-1-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl}carbamate
CID 1830367
Tert-butyl N-{3-methyl-1-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-YL]butyl}carbamate
CID 1864932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate (CID 662769) is tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate is C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The InChIKey is UZOFRBHEEZZUOK-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-8-11(4)12(17-14(20)22-16(5,6)7)13-18-19-15(21-13)23-9-10(2)3/h11-12H,2,8-9H2,1,3-7H3,(H,17,20)/t11?,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate has a molecular weight of 341.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 662769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).