N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide

C30H35N3O5S — CID 23654040

IUPACN'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3ccncc3)OC(c3ccccc3)O2)cc1)NO
InChIInChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-22(13-15-24)27-20-25(21-39-26-16-18-31-19-17-26)37-30(38-27)23-8-4-3-5-9-23/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)
InChIKeyMWARYRGUOXYFNF-UHFFFAOYSA-N
MW549.69 g/mol
LogP6.20
Rot. Bonds13

About N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide

N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide (PubChem CID 23654040) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide
PubChem CID23654040
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC NameN'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3ccncc3)OC(c3ccccc3)O2)cc1)NO
InChIInChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-22(13-15-24)27-20-25(21-39-26-16-18-31-19-17-26)37-30(38-27)23-8-4-3-5-9-23/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)
InChIKeyMWARYRGUOXYFNF-UHFFFAOYSA-N
XLogP6.20
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3993508
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 4650749
N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 6674712
N'-hydroxy-N-[4-[6-(methoxymethyl)-2-phenyl-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654039
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6672786
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3443882
N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6675801
N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 58731485
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 5207425
8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6678311

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide?
The IUPAC name of N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide (CID 23654040) is N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3ccncc3)OC(c3ccccc3)O2)cc1)NO.
What is the InChIKey of N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide?
The InChIKey is MWARYRGUOXYFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-22(13-15-24)27-20-25(21-39-26-16-18-31-19-17-26)37-30(38-27)23-8-4-3-5-9-23/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35).
What are the key properties of N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide?
N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide has a molecular weight of 549.69 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide is sourced from PubChem (CID 23654040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).