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

C28H31N7O5 — CID 59471964

IUPACtert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4OCCNC(=O)OC(C)(C)C)o3)n2)cc1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)40-27(37)30-14-15-38-21-9-7-6-8-19(21)24-33-34-25(39-24)22-23(29)31-16-20(32-22)17-10-12-18(13-11-17)26(36)35(4)5/h6-13,16H,14-15H2,1-5H3,(H2,29,31)(H,30,37)
InChIKeyNCRHAVSIMDEALG-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.05
Rot. Bonds8

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

tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate (PubChem CID 59471964) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate
PubChem CID59471964
Molecular FormulaC28H31N7O5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Nametert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4OCCNC(=O)OC(C)(C)C)o3)n2)cc1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)40-27(37)30-14-15-38-21-9-7-6-8-19(21)24-33-34-25(39-24)22-23(29)31-16-20(32-22)17-10-12-18(13-11-17)26(36)35(4)5/h6-13,16H,14-15H2,1-5H3,(H2,29,31)(H,30,37)
InChIKeyNCRHAVSIMDEALG-UHFFFAOYSA-N
XLogP4.05
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate (CID 59471964) is tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate is CN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4OCCNC(=O)OC(C)(C)C)o3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate?
The InChIKey is NCRHAVSIMDEALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-28(2,3)40-27(37)30-14-15-38-21-9-7-6-8-19(21)24-33-34-25(39-24)22-23(29)31-16-20(32-22)17-10-12-18(13-11-17)26(36)35(4)5/h6-13,16H,14-15H2,1-5H3,(H2,29,31)(H,30,37).
What are the key properties of tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 59471964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).