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

C16H29N3O3S — CID 662751

IUPACtert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
SMILESCCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C16H29N3O3S/c1-7-8-9-23-15-19-18-13(21-15)12(10-11(2)3)17-14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyQUCJVEIZHZAXTH-LBPRGKRZSA-N
MW343.49 g/mol
LogP4.57
Rot. Bonds8

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

tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate (PubChem CID 662751) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
PubChem CID662751
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Nametert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
SMILESCCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C16H29N3O3S/c1-7-8-9-23-15-19-18-13(21-15)12(10-11(2)3)17-14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyQUCJVEIZHZAXTH-LBPRGKRZSA-N
XLogP4.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.57
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-(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
ethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 665697
(S)-tert-butyl (2-methyl-1-(5-(methylthio)-1,3,4-oxadiazol-2-yl)propyl)carbamate
CID 662268
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate (CID 662751) is tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate is CCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate?
The InChIKey is QUCJVEIZHZAXTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-7-8-9-23-15-19-18-13(21-15)12(10-11(2)3)17-14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate has a molecular weight of 343.49 g/mol, XLogP of 4.57, 8 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)-3-methylbutyl]carbamate is sourced from PubChem (CID 662751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).