tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate

C16H25N5O4S2 — CID 140643356

IUPACtert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate
SMILESCc1noc(CCSCSC[C@H](NC(=O)OC(C)(C)C)c2nc(C)no2)n1
InChIInChI=1S/C16H25N5O4S2/c1-10-17-13(24-20-10)6-7-26-9-27-8-12(14-18-11(2)21-25-14)19-15(22)23-16(3,4)5/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m0/s1
InChIKeyYSNWUGJIAXFKDI-LBPRGKRZSA-N
MW415.54 g/mol
LogP3.30
Rot. Bonds9

About tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate

tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate (PubChem CID 140643356) has the molecular formula C16H25N5O4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate
PubChem CID140643356
Molecular FormulaC16H25N5O4S2
Molecular Weight415.54 g/mol
Exact Mass415.13
IUPAC Nametert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate
SMILESCc1noc(CCSCSC[C@H](NC(=O)OC(C)(C)C)c2nc(C)no2)n1
InChIInChI=1S/C16H25N5O4S2/c1-10-17-13(24-20-10)6-7-26-9-27-8-12(14-18-11(2)21-25-14)19-15(22)23-16(3,4)5/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m0/s1
InChIKeyYSNWUGJIAXFKDI-LBPRGKRZSA-N
XLogP3.30
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate
CID 163853824
tert-butyl N-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103720143
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 51357627
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386
[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] N-tert-butylcarbamate
CID 91297096
tert-butyl N-[2-amino-1-(2-methylpyrimidin-4-yl)ethyl]carbamate
CID 115527043
tert-butyl N-[2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 75393204
tert-butyl N-[(2S)-2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 97247580
methyl N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 115612439
3-methyl-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 130670162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate (CID 140643356) is tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate is Cc1noc(CCSCSC[C@H](NC(=O)OC(C)(C)C)c2nc(C)no2)n1.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate?
The InChIKey is YSNWUGJIAXFKDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N5O4S2/c1-10-17-13(24-20-10)6-7-26-9-27-8-12(14-18-11(2)21-25-14)19-15(22)23-16(3,4)5/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate has a molecular weight of 415.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 140643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).