(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide

C19H16Cl2N4O3 — CID 90380906

IUPAC(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C)c(Cl)c1)c1ncc(-c2nnc(CO)o2)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3/c1-10-3-4-13(7-14(10)20)23-16(27)5-11(2)18-15(21)6-12(8-22-18)19-25-24-17(9-26)28-19/h3-8,26H,9H2,1-2H3,(H,23,27)/b11-5+
InChIKeyFLJAZYQUHLWEAH-VZUCSPMQSA-N
MW419.27 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide

(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide (PubChem CID 90380906) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide
PubChem CID90380906
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C)c(Cl)c1)c1ncc(-c2nnc(CO)o2)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3/c1-10-3-4-13(7-14(10)20)23-16(27)5-11(2)18-15(21)6-12(8-22-18)19-25-24-17(9-26)28-19/h3-8,26H,9H2,1-2H3,(H,23,27)/b11-5+
InChIKeyFLJAZYQUHLWEAH-VZUCSPMQSA-N
XLogP4.28
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 90380907
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71015568
(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one
CID 159989517
1-(3-chloro-4-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46387989
ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate
CID 131969441
4-[3-chloro-5-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380903
N-(3,4-dichlorophenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9071658
(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid
CID 162056940
N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866916
N-(3-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392149
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660160

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide (CID 90380906) is (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide is C/C(=C\C(=O)Nc1ccc(C)c(Cl)c1)c1ncc(-c2nnc(CO)o2)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide?
The InChIKey is FLJAZYQUHLWEAH-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-10-3-4-13(7-14(10)20)23-16(27)5-11(2)18-15(21)6-12(8-22-18)19-25-24-17(9-26)28-19/h3-8,26H,9H2,1-2H3,(H,23,27)/b11-5+.
What are the key properties of (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide?
(E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide has a molecular weight of 419.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)but-2-enamide is sourced from PubChem (CID 90380906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).