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

C13H23N3O3S — CID 7472268

IUPACtert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
SMILESCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C13H23N3O3S/c1-7-20-12-16-15-10(18-12)9(8(2)3)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyMYWPCCQHKMOCBT-VIFPVBQESA-N
MW301.41 g/mol
LogP3.40
Rot. Bonds5

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

tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate (PubChem CID 7472268) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
PubChem CID7472268
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
SMILESCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C13H23N3O3S/c1-7-20-12-16-15-10(18-12)9(8(2)3)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyMYWPCCQHKMOCBT-VIFPVBQESA-N
XLogP3.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-Methyl-2-propanyl ((1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl)carbamate
CID 46937140
(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
(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)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate (CID 7472268) is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate is CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate?
The InChIKey is MYWPCCQHKMOCBT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-7-20-12-16-15-10(18-12)9(8(2)3)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(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)-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate has a molecular weight of 301.41 g/mol, XLogP of 3.40, 5 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-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate is sourced from PubChem (CID 7472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).