1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C25H20N4O4 — CID 66577849

IUPAC1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1noc(C2(C(=O)O)C=CC(c3ccccc3)=CC2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H20N4O4/c1-16-20(26-24-28-27-22(32-24)19-10-6-3-7-11-19)21(33-29-16)25(23(30)31)14-12-18(13-15-25)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,28)(H,30,31)
InChIKeyTUSKSMROZUQYHS-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.14
Rot. Bonds6

About 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66577849) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66577849
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1noc(C2(C(=O)O)C=CC(c3ccccc3)=CC2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H20N4O4/c1-16-20(26-24-28-27-22(32-24)19-10-6-3-7-11-19)21(33-29-16)25(23(30)31)14-12-18(13-15-25)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,28)(H,30,31)
InChIKeyTUSKSMROZUQYHS-UHFFFAOYSA-N
XLogP5.14
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 66577849) is 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is Cc1noc(C2(C(=O)O)C=CC(c3ccccc3)=CC2)c1Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is TUSKSMROZUQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-16-20(26-24-28-27-22(32-24)19-10-6-3-7-11-19)21(33-29-16)25(23(30)31)14-12-18(13-15-25)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,28)(H,30,31).
What are the key properties of 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66577849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).