[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate

C24H22N6O4 — CID 59471775

IUPAC[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C24H22N6O4/c1-14(31)33-13-15-4-6-17(7-5-15)22-28-29-23(34-22)20-21(25)26-12-19(27-20)16-8-10-18(11-9-16)24(32)30(2)3/h4-12H,13H2,1-3H3,(H2,25,26)
InChIKeyTWWBPRSUDYSIIT-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.21
Rot. Bonds6

About [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate

[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate (PubChem CID 59471775) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate
PubChem CID59471775
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C24H22N6O4/c1-14(31)33-13-15-4-6-17(7-5-15)22-28-29-23(34-22)20-21(25)26-12-19(27-20)16-8-10-18(11-9-16)24(32)30(2)3/h4-12H,13H2,1-3H3,(H2,25,26)
InChIKeyTWWBPRSUDYSIIT-UHFFFAOYSA-N
XLogP3.21
TPSA137.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate (CID 59471775) is [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1.
What is the InChIKey of [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate?
The InChIKey is TWWBPRSUDYSIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-14(31)33-13-15-4-6-17(7-5-15)22-28-29-23(34-22)20-21(25)26-12-19(27-20)16-8-10-18(11-9-16)24(32)30(2)3/h4-12H,13H2,1-3H3,(H2,25,26).
What are the key properties of [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate?
[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate has a molecular weight of 458.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 59471775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).