tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen

C29H34N6O5 — CID 159667208

IUPACtert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen
SMILESCc1ncc(-c2ccc(C(=O)N(C)C)cc2)nc1-c1nnc(-c2ccccc2OCCNC(=O)OC(C)(C)C)o1.[H][H]
InChIInChI=1S/C29H32N6O5.H2/c1-18-24(32-22(17-31-18)19-11-13-20(14-12-19)27(36)35(5)6)26-34-33-25(39-26)21-9-7-8-10-23(21)38-16-15-30-28(37)40-29(2,3)4;/h7-14,17H,15-16H2,1-6H3,(H,30,37);1H
InChIKeyMTOFDJITNCFDNU-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen

tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen (PubChem CID 159667208) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen
PubChem CID159667208
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Nametert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen
SMILESCc1ncc(-c2ccc(C(=O)N(C)C)cc2)nc1-c1nnc(-c2ccccc2OCCNC(=O)OC(C)(C)C)o1.[H][H]
InChIInChI=1S/C29H32N6O5.H2/c1-18-24(32-22(17-31-18)19-11-13-20(14-12-19)27(36)35(5)6)26-34-33-25(39-26)21-9-7-8-10-23(21)38-16-15-30-28(37)40-29(2,3)4;/h7-14,17H,15-16H2,1-6H3,(H,30,37);1H
InChIKeyMTOFDJITNCFDNU-UHFFFAOYSA-N
XLogP5.02
TPSA132.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
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-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen (CID 159667208) is tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen is Cc1ncc(-c2ccc(C(=O)N(C)C)cc2)nc1-c1nnc(-c2ccccc2OCCNC(=O)OC(C)(C)C)o1.[H][H].
What is the InChIKey of tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen?
The InChIKey is MTOFDJITNCFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5.H2/c1-18-24(32-22(17-31-18)19-11-13-20(14-12-19)27(36)35(5)6)26-34-33-25(39-26)21-9-7-8-10-23(21)38-16-15-30-28(37)40-29(2,3)4;/h7-14,17H,15-16H2,1-6H3,(H,30,37);1H.
What are the key properties of tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen?
tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen has a molecular weight of 546.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-[6-[4-(dimethylcarbamoyl)phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 159667208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).