4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide

C21H25FN2O4S — CID 144729253

IUPAC4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide
SMILESC=S1(=O)CCC(NCc2ccc(-c3ccc(OC)cc3)c(F)c2)(C(=O)NO)CC1
InChIInChI=1S/C21H25FN2O4S/c1-28-17-6-4-16(5-7-17)18-8-3-15(13-19(18)22)14-23-21(20(25)24-26)9-11-29(2,27)12-10-21/h3-8,13,23,26H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyUAYGAXOQARMZSW-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.35
Rot. Bonds6

About 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide

4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide (PubChem CID 144729253) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide
PubChem CID144729253
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide
SMILESC=S1(=O)CCC(NCc2ccc(-c3ccc(OC)cc3)c(F)c2)(C(=O)NO)CC1
InChIInChI=1S/C21H25FN2O4S/c1-28-17-6-4-16(5-7-17)18-8-3-15(13-19(18)22)14-23-21(20(25)24-26)9-11-29(2,27)12-10-21/h3-8,13,23,26H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyUAYGAXOQARMZSW-UHFFFAOYSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
CID 123590306
4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86275591
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272498
1-[4-(2-fluoro-4-methoxyphenyl)phenyl]propan-2-one
CID 82541027
4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272497
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
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
[3-fluoro-4-(6-methoxynaphthalen-2-yl)phenyl]methanamine
CID 81441338
1-[(2-fluoro-4-methoxyphenyl)methylamino]cyclopropane-1-carboxylic acid
CID 102877515
methyl 1-[4-(4-bromo-2-fluorophenyl)phenyl]cyclopropane-1-carboxylate
CID 71266207

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide?
The IUPAC name of 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide (CID 144729253) is 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide.
What is the SMILES notation for 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide?
The canonical SMILES for 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide is C=S1(=O)CCC(NCc2ccc(-c3ccc(OC)cc3)c(F)c2)(C(=O)NO)CC1.
What is the InChIKey of 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide?
The InChIKey is UAYGAXOQARMZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-28-17-6-4-16(5-7-17)18-8-3-15(13-19(18)22)14-23-21(20(25)24-26)9-11-29(2,27)12-10-21/h3-8,13,23,26H,2,9-12,14H2,1H3,(H,24,25).
What are the key properties of 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide?
4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1-methylidene-1-oxothiane-4-carboxamide is sourced from PubChem (CID 144729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).