tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate

C15H22FN5O5S — CID 129260702

IUPACtert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
SMILESCCCC(F)n1c(-c2nonc2SCCNC(=O)OC(C)(C)C)noc1=O
InChIInChI=1S/C15H22FN5O5S/c1-5-6-9(16)21-11(19-25-14(21)23)10-12(20-26-18-10)27-8-7-17-13(22)24-15(2,3)4/h9H,5-8H2,1-4H3,(H,17,22)
InChIKeyUMXREFRISLGTNG-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.77
Rot. Bonds8

About tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate

tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (PubChem CID 129260702) has the molecular formula C15H22FN5O5S and a molecular weight of 403.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
PubChem CID129260702
Molecular FormulaC15H22FN5O5S
Molecular Weight403.44 g/mol
Exact Mass403.13
IUPAC Nametert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
SMILESCCCC(F)n1c(-c2nonc2SCCNC(=O)OC(C)(C)C)noc1=O
InChIInChI=1S/C15H22FN5O5S/c1-5-6-9(16)21-11(19-25-14(21)23)10-12(20-26-18-10)27-8-7-17-13(22)24-15(2,3)4/h9H,5-8H2,1-4H3,(H,17,22)
InChIKeyUMXREFRISLGTNG-UHFFFAOYSA-N
XLogP2.77
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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CID 129260813
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (CID 129260702) is tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is CCCC(F)n1c(-c2nonc2SCCNC(=O)OC(C)(C)C)noc1=O.
What is the InChIKey of tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The InChIKey is UMXREFRISLGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O5S/c1-5-6-9(16)21-11(19-25-14(21)23)10-12(20-26-18-10)27-8-7-17-13(22)24-15(2,3)4/h9H,5-8H2,1-4H3,(H,17,22).
What are the key properties of tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate has a molecular weight of 403.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-(1-fluorobutyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 129260702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).