ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H24N4O4 — CID 169392732

IUPACethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCc1nnc(-c2ccc(C3C(C#N)=C(N)OC(C)=C3C(=O)OCC)cc2)o1
InChIInChI=1S/C22H24N4O4/c1-4-6-7-17-25-26-21(30-17)15-10-8-14(9-11-15)19-16(12-23)20(24)29-13(3)18(19)22(27)28-5-2/h8-11,19H,4-7,24H2,1-3H3
InChIKeyLFPVXQFFPODZRJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.72
Rot. Bonds7

About ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392732) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392732
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCc1nnc(-c2ccc(C3C(C#N)=C(N)OC(C)=C3C(=O)OCC)cc2)o1
InChIInChI=1S/C22H24N4O4/c1-4-6-7-17-25-26-21(30-17)15-10-8-14(9-11-15)19-16(12-23)20(24)29-13(3)18(19)22(27)28-5-2/h8-11,19H,4-7,24H2,1-3H3
InChIKeyLFPVXQFFPODZRJ-UHFFFAOYSA-N
XLogP3.72
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390757
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
CID 169392401
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392732) is ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCCCc1nnc(-c2ccc(C3C(C#N)=C(N)OC(C)=C3C(=O)OCC)cc2)o1.
What is the InChIKey of ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LFPVXQFFPODZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-6-7-17-25-26-21(30-17)15-10-8-14(9-11-15)19-16(12-23)20(24)29-13(3)18(19)22(27)28-5-2/h8-11,19H,4-7,24H2,1-3H3.
What are the key properties of ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).