5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide

C12H20N4O2 — CID 63570998

IUPAC5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CN2CCCCCCC2)on1
InChIInChI=1S/C12H20N4O2/c13-14-12(17)11-8-10(18-15-11)9-16-6-4-2-1-3-5-7-16/h8H,1-7,9,13H2,(H,14,17)
InChIKeyRDXJSRBDBOHSSU-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.04
Rot. Bonds3

About 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide

5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide (PubChem CID 63570998) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide
PubChem CID63570998
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CN2CCCCCCC2)on1
InChIInChI=1S/C12H20N4O2/c13-14-12(17)11-8-10(18-15-11)9-16-6-4-2-1-3-5-7-16/h8H,1-7,9,13H2,(H,14,17)
InChIKeyRDXJSRBDBOHSSU-UHFFFAOYSA-N
XLogP1.04
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 107408898
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 63572291
5-[(4-tert-butylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 63572215
5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide
CID 63577918
N-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950962
N-(2,6-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46341535
5-[(3-methoxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 103540516
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide
CID 102728790
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950987
N-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950969
N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950980
N-(2-chloro-4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950976

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide (CID 63570998) is 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide is NNC(=O)c1cc(CN2CCCCCCC2)on1.
What is the InChIKey of 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide?
The InChIKey is RDXJSRBDBOHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c13-14-12(17)11-8-10(18-15-11)9-16-6-4-2-1-3-5-7-16/h8H,1-7,9,13H2,(H,14,17).
What are the key properties of 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide?
5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide has a molecular weight of 252.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63570998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).