5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one

C15H17N3O4 — CID 70155062

IUPAC5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(-c2ccc(N/C(C)=C\C(C)=O)c(C)c2)c(=O)o1
InChIInChI=1S/C15H17N3O4/c1-9-7-12(18-15(20)22-14(17-18)21-4)5-6-13(9)16-10(2)8-11(3)19/h5-8,16H,1-4H3/b10-8-
InChIKeyCFTRDLYCSWTIAM-NTMALXAHSA-N
MW303.32 g/mol
LogP2.05
Rot. Bonds5

About 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one

5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 70155062) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one
PubChem CID70155062
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(-c2ccc(N/C(C)=C\C(C)=O)c(C)c2)c(=O)o1
InChIInChI=1S/C15H17N3O4/c1-9-7-12(18-15(20)22-14(17-18)21-4)5-6-13(9)16-10(2)8-11(3)19/h5-8,16H,1-4H3/b10-8-
InChIKeyCFTRDLYCSWTIAM-NTMALXAHSA-N
XLogP2.05
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methylphenyl]-2-phenylacetamide
CID 57325525
5-chloro-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 22620279
5-methoxy-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 150045100
4-chloro-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methylphenyl]benzenesulfonamide
CID 10287450
N-[2-fluoro-4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 22620267
(4-chlorophenyl)methyl N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]carbamate
CID 22620315
4-heptyl-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]benzamide
CID 10158429
3-(2-chlorophenyl)-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 151182618
4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one
CID 3506118
(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one
CID 158115472
[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate
CID 157215637
3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one
CID 15552066

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one (CID 70155062) is 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one is COc1nn(-c2ccc(N/C(C)=C\C(C)=O)c(C)c2)c(=O)o1.
What is the InChIKey of 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CFTRDLYCSWTIAM-NTMALXAHSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-7-12(18-15(20)22-14(17-18)21-4)5-6-13(9)16-10(2)8-11(3)19/h5-8,16H,1-4H3/b10-8-.
What are the key properties of 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one?
5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 303.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70155062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).