tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate

C15H27N3O3S — CID 662556

IUPACtert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
SMILESCCCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C15H27N3O3S/c1-7-8-9-22-14-18-17-12(20-14)11(10(2)3)16-13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)/t11-/m0/s1
InChIKeyAFKCAXMJAUWBDI-NSHDSACASA-N
MW329.47 g/mol
LogP4.18
Rot. Bonds7

About tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate (PubChem CID 662556) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
PubChem CID662556
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Nametert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
SMILESCCCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C15H27N3O3S/c1-7-8-9-22-14-18-17-12(20-14)11(10(2)3)16-13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)/t11-/m0/s1
InChIKeyAFKCAXMJAUWBDI-NSHDSACASA-N
XLogP4.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(S)-tert-butyl (1-(5-((2-(diethylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate
CID 662458
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
(S)-tert-butyl (1-(5-((3-methylbut-2-en-1-yl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 667407
(S)-tert-butyl (1-(5-(isopropylthio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 5389669
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-((2-amino-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 663039
(S)-tert-butyl (1-(5-(methylthio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 663122
ethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 665697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate (CID 662556) is tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate is CCCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
The InChIKey is AFKCAXMJAUWBDI-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-7-8-9-22-14-18-17-12(20-14)11(10(2)3)16-13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate has a molecular weight of 329.47 g/mol, XLogP of 4.18, 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)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate is sourced from PubChem (CID 662556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).