N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide

C26H38N4O4 — CID 163180303

IUPACN-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide
SMILESCC1=CC(CN2CCC(CO)CC2)C(C(C)C)CC1Cc1nnc(-c2ccc([NH+]([O-])O)cc2)o1
InChIInChI=1S/C26H38N4O4/c1-17(2)24-13-21(18(3)12-22(24)15-29-10-8-19(16-31)9-11-29)14-25-27-28-26(34-25)20-4-6-23(7-5-20)30(32)33/h4-7,12,17,19,21-22,24,30-32H,8-11,13-16H2,1-3H3
InChIKeyYVXGJJALXBVZBB-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.24
Rot. Bonds8

About N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide

N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide (PubChem CID 163180303) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide
PubChem CID163180303
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC NameN-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide
SMILESCC1=CC(CN2CCC(CO)CC2)C(C(C)C)CC1Cc1nnc(-c2ccc([NH+]([O-])O)cc2)o1
InChIInChI=1S/C26H38N4O4/c1-17(2)24-13-21(18(3)12-22(24)15-29-10-8-19(16-31)9-11-29)14-25-27-28-26(34-25)20-4-6-23(7-5-20)30(32)33/h4-7,12,17,19,21-22,24,30-32H,8-11,13-16H2,1-3H3
InChIKeyYVXGJJALXBVZBB-UHFFFAOYSA-N
XLogP3.24
TPSA110.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide (CID 163180303) is N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide is CC1=CC(CN2CCC(CO)CC2)C(C(C)C)CC1Cc1nnc(-c2ccc([NH+]([O-])O)cc2)o1.
What is the InChIKey of N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide?
The InChIKey is YVXGJJALXBVZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-17(2)24-13-21(18(3)12-22(24)15-29-10-8-19(16-31)9-11-29)14-25-27-28-26(34-25)20-4-6-23(7-5-20)30(32)33/h4-7,12,17,19,21-22,24,30-32H,8-11,13-16H2,1-3H3.
What are the key properties of N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide?
N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide has a molecular weight of 470.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzeneamine oxide is sourced from PubChem (CID 163180303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).