N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide

C21H28N4O5 — CID 91183165

IUPACN-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)c1nnc(N(CC2=CC=CCC2)C2=COC=CO2)o1
InChIInChI=1S/C21H28N4O5/c1-2-3-5-10-18(14-24(27)16-26)20-22-23-21(30-20)25(19-15-28-11-12-29-19)13-17-8-6-4-7-9-17/h4,6,8,11-12,15-16,18,27H,2-3,5,7,9-10,13-14H2,1H3
InChIKeyYPDOGQZBDYWSHD-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.98
Rot. Bonds12

About N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide

N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide (PubChem CID 91183165) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
PubChem CID91183165
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)c1nnc(N(CC2=CC=CCC2)C2=COC=CO2)o1
InChIInChI=1S/C21H28N4O5/c1-2-3-5-10-18(14-24(27)16-26)20-22-23-21(30-20)25(19-15-28-11-12-29-19)13-17-8-6-4-7-9-17/h4,6,8,11-12,15-16,18,27H,2-3,5,7,9-10,13-14H2,1H3
InChIKeyYPDOGQZBDYWSHD-UHFFFAOYSA-N
XLogP3.98
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-N-[2-[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]heptyl]formamide
CID 21078830
N-[(2R)-2-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
CID 11245694
N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
CID 11163828
N-hydroxy-N-[(2S)-2-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]heptyl]formamide
CID 87069632
N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide
CID 87069652
N-[(2R)-2-(5-benzyl-1,3,4-oxadiazol-2-yl)heptyl]-N-phenylmethoxyformamide
CID 86603578
methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
CID 57048924
1-(4-methylpentyl)cyclohexa-1,3-diene
CID 19795456
tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate
CID 87542087
[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate
CID 91034631
N-[2-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-cyclohexylpropyl]-N-hydroxyformamide
CID 21078846

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide (CID 91183165) is N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)c1nnc(N(CC2=CC=CCC2)C2=COC=CO2)o1.
What is the InChIKey of N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The InChIKey is YPDOGQZBDYWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-2-3-5-10-18(14-24(27)16-26)20-22-23-21(30-20)25(19-15-28-11-12-29-19)13-17-8-6-4-7-9-17/h4,6,8,11-12,15-16,18,27H,2-3,5,7,9-10,13-14H2,1H3.
What are the key properties of N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide has a molecular weight of 416.48 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[cyclohexa-1,3-dien-1-ylmethyl(1,4-dioxin-2-yl)amino]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 91183165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).