4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide

C22H27FN2O3S — CID 123590306

IUPAC4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
SMILESC=S1(=C)CCC(NCc2ccc(-c3ccc(OC)cc3F)cc2)(C(=O)NO)CC1
InChIInChI=1S/C22H27FN2O3S/c1-28-18-8-9-19(20(23)14-18)17-6-4-16(5-7-17)15-24-22(21(26)25-27)10-12-29(2,3)13-11-22/h4-9,14,24,27H,2-3,10-13,15H2,1H3,(H,25,26)
InChIKeyVCFOAGWKOFHSNO-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.30
Rot. Bonds6

About 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide

4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide (PubChem CID 123590306) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
PubChem CID123590306
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
SMILESC=S1(=C)CCC(NCc2ccc(-c3ccc(OC)cc3F)cc2)(C(=O)NO)CC1
InChIInChI=1S/C22H27FN2O3S/c1-28-18-8-9-19(20(23)14-18)17-6-4-16(5-7-17)15-24-22(21(26)25-27)10-12-29(2,3)13-11-22/h4-9,14,24,27H,2-3,10-13,15H2,1H3,(H,25,26)
InChIKeyVCFOAGWKOFHSNO-UHFFFAOYSA-N
XLogP3.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide
CID 144729253
4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86275591
1-[4-(2-fluoro-4-methoxyphenyl)phenyl]propan-2-one
CID 82541027
N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide
CID 123602852
[4-(2-fluoro-4-methoxyphenyl)phenyl]methanamine
CID 61034326
1-[(2-fluoro-4-methoxyphenyl)methylamino]cyclopropane-1-carboxylic acid
CID 102877515
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272498
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272497
2-fluoro-4-methoxy-1-[4-(2-methoxyethyl)phenyl]benzene;2-methylprop-2-enal;prop-2-enal
CID 144983586
2-fluoro-5-(2-fluoro-4-methoxyphenyl)benzaldehyde
CID 54910502

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide?
The IUPAC name of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide (CID 123590306) is 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide.
What is the SMILES notation for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide?
The canonical SMILES for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide is C=S1(=C)CCC(NCc2ccc(-c3ccc(OC)cc3F)cc2)(C(=O)NO)CC1.
What is the InChIKey of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide?
The InChIKey is VCFOAGWKOFHSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-28-18-8-9-19(20(23)14-18)17-6-4-16(5-7-17)15-24-22(21(26)25-27)10-12-29(2,3)13-11-22/h4-9,14,24,27H,2-3,10-13,15H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide?
4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide is sourced from PubChem (CID 123590306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).