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

C16H27N3O3S2 — CID 667407

IUPACtert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1
InChIInChI=1S/C16H27N3O3S2/c1-11(2)7-10-24-15-19-18-13(21-15)12(8-9-23-6)17-14(20)22-16(3,4)5/h7,12H,8-10H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyNFBCIGQDDFEKTM-LBPRGKRZSA-N
MW373.54 g/mol
LogP4.45
Rot. Bonds8

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

tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 667407) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID667407
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1
InChIInChI=1S/C16H27N3O3S2/c1-11(2)7-10-24-15-19-18-13(21-15)12(8-9-23-6)17-14(20)22-16(3,4)5/h7,12H,8-10H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyNFBCIGQDDFEKTM-LBPRGKRZSA-N
XLogP4.45
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-tert-butyl (1-(5-((2-amino-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 664945
tert-butyl ((1S,2R)-2-methyl-1-(5-((2-methylallyl)thio)-1,3,4-oxadiazol-2-yl)butyl)carbamate
CID 662769
(S)-tert-butyl (2-methyl-1-(5-((3-methylbut-2-en-1-yl)thio)-1,3,4-oxadiazol-2-yl)propyl)carbamate
CID 663264
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665262
tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 5389697
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-((2-(dimethylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 665342
tert-butyl N-[(1S)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665383
(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 [1-{5-[(2-amino-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-3-(methylsulfanyl)propyl]carbamate
CID 4287981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 667407) is tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is NFBCIGQDDFEKTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-11(2)7-10-24-15-19-18-13(21-15)12(8-9-23-6)17-14(20)22-16(3,4)5/h7,12H,8-10H2,1-6H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 373.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 667407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).