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

C25H24N6O4 — CID 130207281

IUPAC[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C25H24N6O4/c1-4-20(32)34-14-15-5-7-17(8-6-15)23-29-30-24(35-23)21-22(26)27-13-19(28-21)16-9-11-18(12-10-16)25(33)31(2)3/h5-13H,4,14H2,1-3H3,(H2,26,27)
InChIKeyJCCKDVPXAXUNFG-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.60
Rot. Bonds7

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

[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate (PubChem CID 130207281) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 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 propanoate.

Molecular Properties

Compound Name[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate
PubChem CID130207281
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C25H24N6O4/c1-4-20(32)34-14-15-5-7-17(8-6-15)23-29-30-24(35-23)21-22(26)27-13-19(28-21)16-9-11-18(12-10-16)25(33)31(2)3/h5-13H,4,14H2,1-3H3,(H2,26,27)
InChIKeyJCCKDVPXAXUNFG-UHFFFAOYSA-N
XLogP3.60
TPSA137.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.60
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 propanoate?
The IUPAC name of [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate (CID 130207281) is [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate.
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 propanoate?
The canonical SMILES for [4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate is CCC(=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 propanoate?
The InChIKey is JCCKDVPXAXUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-4-20(32)34-14-15-5-7-17(8-6-15)23-29-30-24(35-23)21-22(26)27-13-19(28-21)16-9-11-18(12-10-16)25(33)31(2)3/h5-13H,4,14H2,1-3H3,(H2,26,27).
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 propanoate?
[4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl propanoate has a molecular weight of 472.51 g/mol, XLogP of 3.60, 7 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 propanoate is sourced from PubChem (CID 130207281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).