N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C18H18Cl2N4O4 — CID 90330482

IUPACN-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCCc2nc(-c3ccc(Cl)c(Cl)c3)no2)=C(O)C1=O
InChIInChI=1S/C18H18Cl2N4O4/c1-24-9-11(15(25)18(24)27)17(26)21-7-3-2-4-14-22-16(23-28-14)10-5-6-12(19)13(20)8-10/h5-6,8,25H,2-4,7,9H2,1H3,(H,21,26)
InChIKeyKIACOTSLFIEPOY-UHFFFAOYSA-N
MW425.27 g/mol
LogP2.77
Rot. Bonds7

About N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90330482) has the molecular formula C18H18Cl2N4O4 and a molecular weight of 425.27 g/mol. Its IUPAC name is N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90330482
Molecular FormulaC18H18Cl2N4O4
Molecular Weight425.27 g/mol
Exact Mass424.07
IUPAC NameN-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCCc2nc(-c3ccc(Cl)c(Cl)c3)no2)=C(O)C1=O
InChIInChI=1S/C18H18Cl2N4O4/c1-24-9-11(15(25)18(24)27)17(26)21-7-3-2-4-14-22-16(23-28-14)10-5-6-12(19)13(20)8-10/h5-6,8,25H,2-4,7,9H2,1H3,(H,21,26)
InChIKeyKIACOTSLFIEPOY-UHFFFAOYSA-N
XLogP2.77
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole
CID 154631731
3-(3,4-dichlorophenyl)-5-(4-piperidin-1-ylbutyl)-1,2,4-oxadiazole
CID 154631709
N-methyl-4-[5-[4-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660937
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314727
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90306376
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-3-carboxamide
CID 89489395
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90302353
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
(2R)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide
CID 124618769
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90330482) is N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCCCCc2nc(-c3ccc(Cl)c(Cl)c3)no2)=C(O)C1=O.
What is the InChIKey of N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is KIACOTSLFIEPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4/c1-24-9-11(15(25)18(24)27)17(26)21-7-3-2-4-14-22-16(23-28-14)10-5-6-12(19)13(20)8-10/h5-6,8,25H,2-4,7,9H2,1H3,(H,21,26).
What are the key properties of N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 425.27 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).