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

C13H23N3O3S2 — CID 7714696

IUPACtert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCCSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H23N3O3S2/c1-6-21-12-16-15-10(18-12)9(7-8-20-5)14-11(17)19-13(2,3)4/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyZYDZWOQXKCMORI-VIFPVBQESA-N
MW333.48 g/mol
LogP3.50
Rot. Bonds7

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

tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate (PubChem CID 7714696) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
PubChem CID7714696
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCCSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H23N3O3S2/c1-6-21-12-16-15-10(18-12)9(7-8-20-5)14-11(17)19-13(2,3)4/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyZYDZWOQXKCMORI-VIFPVBQESA-N
XLogP3.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate (CID 7714696) is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate is CCSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The InChIKey is ZYDZWOQXKCMORI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-6-21-12-16-15-10(18-12)9(7-8-20-5)14-11(17)19-13(2,3)4/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate has a molecular weight of 333.48 g/mol, XLogP of 3.50, 7 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-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 7714696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).