N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide

C22H28FN5O3 — CID 166976720

IUPACN-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCC/C(N)=N/O)c1cccc(-c2nc(C3CC3)no2)c1
InChIInChI=1S/C22H28FN5O3/c1-15(23)9-12-20(29)28(13-4-2-3-8-19(24)26-30)18-7-5-6-17(14-18)22-25-21(27-31-22)16-10-11-16/h5-7,14,16,30H,1-4,8-13H2,(H2,24,26)
InChIKeyFMZGXJHDLPRWQS-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.52
Rot. Bonds12

About N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide

N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide (PubChem CID 166976720) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide.

Molecular Properties

Compound NameN-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide
PubChem CID166976720
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC NameN-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCC/C(N)=N/O)c1cccc(-c2nc(C3CC3)no2)c1
InChIInChI=1S/C22H28FN5O3/c1-15(23)9-12-20(29)28(13-4-2-3-8-19(24)26-30)18-7-5-6-17(14-18)22-25-21(27-31-22)16-10-11-16/h5-7,14,16,30H,1-4,8-13H2,(H2,24,26)
InChIKeyFMZGXJHDLPRWQS-UHFFFAOYSA-N
XLogP4.52
TPSA117.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
CID 154682993
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide
CID 166977046
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(4-ethoxy-2-pyridinyl)phenyl]-4-fluoropent-4-enamide
CID 166977225
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-[1-(oxetan-3-yl)pyrazol-3-yl]phenyl]pent-4-enamide
CID 166976908
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide
CID 166977101
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluoropent-4-enamide
CID 166976960
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 167077833
N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene
CID 154683455
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
CID 166977203
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
CID 166977419
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]oxane-4-carboxamide
CID 167077753
6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
CID 154683389

Frequently Asked Questions

What is the IUPAC name of N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide?
The IUPAC name of N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide (CID 166976720) is N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide.
What is the SMILES notation for N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide?
The canonical SMILES for N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide is C=C(F)CCC(=O)N(CCCCC/C(N)=N/O)c1cccc(-c2nc(C3CC3)no2)c1.
What is the InChIKey of N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide?
The InChIKey is FMZGXJHDLPRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-15(23)9-12-20(29)28(13-4-2-3-8-19(24)26-30)18-7-5-6-17(14-18)22-25-21(27-31-22)16-10-11-16/h5-7,14,16,30H,1-4,8-13H2,(H2,24,26).
What are the key properties of N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide?
N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide has a molecular weight of 429.50 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide is sourced from PubChem (CID 166976720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).