tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate

C25H26N6O3S — CID 59471837

IUPACtert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C25H26N6O3S/c1-25(2,3)34-24(32)27-13-14-35-19-12-8-7-11-17(19)18-15-28-21(26)20(29-18)23-31-30-22(33-23)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3,(H2,26,28)(H,27,32)
InChIKeySSYZBDIIQJLDSV-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate (PubChem CID 59471837) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate
PubChem CID59471837
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nametert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C25H26N6O3S/c1-25(2,3)34-24(32)27-13-14-35-19-12-8-7-11-17(19)18-15-28-21(26)20(29-18)23-31-30-22(33-23)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3,(H2,26,28)(H,27,32)
InChIKeySSYZBDIIQJLDSV-UHFFFAOYSA-N
XLogP5.06
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate (CID 59471837) is tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.
What is the InChIKey of tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?
The InChIKey is SSYZBDIIQJLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-25(2,3)34-24(32)27-13-14-35-19-12-8-7-11-17(19)18-15-28-21(26)20(29-18)23-31-30-22(33-23)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3,(H2,26,28)(H,27,32).
What are the key properties of tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate has a molecular weight of 490.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 59471837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).