3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide

C11H16N4O2 — CID 87753410

IUPAC3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C/CN1CCC(c2cc(C(N)=O)on2)CC1
InChIInChI=1S/C11H16N4O2/c12-3-6-15-4-1-8(2-5-15)9-7-10(11(13)16)17-14-9/h3,7-8,12H,1-2,4-6H2,(H2,13,16)/b12-3+
InChIKeyQLVLFMWSMOFQSU-KGVSQERTSA-N
MW236.27 g/mol
LogP0.60
Rot. Bonds4

About 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide

3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide (PubChem CID 87753410) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
PubChem CID87753410
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C/CN1CCC(c2cc(C(N)=O)on2)CC1
InChIInChI=1S/C11H16N4O2/c12-3-6-15-4-1-8(2-5-15)9-7-10(11(13)16)17-14-9/h3,7-8,12H,1-2,4-6H2,(H2,13,16)/b12-3+
InChIKeyQLVLFMWSMOFQSU-KGVSQERTSA-N
XLogP0.60
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-iminoethyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 87753672
3-cyclopentyl-1,2-oxazole-5-carboxylic acid
CID 56828658
3-(4-methylpiperidin-1-yl)-1,2-oxazole-5-carboxamide
CID 102287096
3-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2-oxazole-5-carboxamide
CID 86701379
morpholin-4-yl-[3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-5-yl]methanone
CID 92574714
[3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92568102
[3-[1-(3-phenylpropyl)piperidin-4-yl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92574689
[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-5-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 92570029
3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 91186735
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-5-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 92570030
3-ethyl-1,2-oxazole-5-carboxamide
CID 22456645
N-[(4-fluorophenyl)methyl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 92568611

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide (CID 87753410) is 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide is [H]/N=C/CN1CCC(c2cc(C(N)=O)on2)CC1.
What is the InChIKey of 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is QLVLFMWSMOFQSU-KGVSQERTSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-3-6-15-4-1-8(2-5-15)9-7-10(11(13)16)17-14-9/h3,7-8,12H,1-2,4-6H2,(H2,13,16)/b12-3+.
What are the key properties of 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-iminoethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 87753410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).