3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea

C15H23N5O3 — CID 145150662

IUPAC3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
SMILESC=C/C=C(\C=C)CN(CC)C(=O)NCc1nc(C(N)CO)no1
InChIInChI=1S/C15H23N5O3/c1-4-7-11(5-2)9-20(6-3)15(22)17-8-13-18-14(19-23-13)12(16)10-21/h4-5,7,12,21H,1-2,6,8-10,16H2,3H3,(H,17,22)/b11-7+
InChIKeyCIWSGSIWVQWTAI-YRNVUSSQSA-N
MW321.38 g/mol
LogP0.89
Rot. Bonds9

About 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea

3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea (PubChem CID 145150662) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea.

Molecular Properties

Compound Name3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
PubChem CID145150662
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
SMILESC=C/C=C(\C=C)CN(CC)C(=O)NCc1nc(C(N)CO)no1
InChIInChI=1S/C15H23N5O3/c1-4-7-11(5-2)9-20(6-3)15(22)17-8-13-18-14(19-23-13)12(16)10-21/h4-5,7,12,21H,1-2,6,8-10,16H2,3H3,(H,17,22)/b11-7+
InChIKeyCIWSGSIWVQWTAI-YRNVUSSQSA-N
XLogP0.89
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-hydroxy-1-[3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-oxadiazol-5-yl]ethyl]formamide
CID 134228268
(2-aminoethylamino)-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,2,4-oxadiazol-5-yl]methanol
CID 137427706
acetamide;3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
CID 145150661
(2S)-2-[[(1S)-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]prop-2-enyl]carbamoylamino]propanoic acid
CID 166862570
N-[(1S)-2-hydroxy-1-[3-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 167046809
1-(Sec-butyl)-3-((3-(2-oxo-1,2-dihydropyridin-4-yl)-1,2,4-oxadiazol-5-yl)methyl)urea
CID 92128819
2-[5-[(Prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104826971
3-[1-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111509179
1-(2-Hydroxyethyl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1-prop-2-enylurea
CID 111566577
1-[(2R)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 129417784
1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 129417785
N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide hydrochloride
CID 132413135

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea?
The IUPAC name of 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea (CID 145150662) is 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea.
What is the SMILES notation for 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea?
The canonical SMILES for 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea is C=C/C=C(\C=C)CN(CC)C(=O)NCc1nc(C(N)CO)no1.
What is the InChIKey of 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea?
The InChIKey is CIWSGSIWVQWTAI-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-4-7-11(5-2)9-20(6-3)15(22)17-8-13-18-14(19-23-13)12(16)10-21/h4-5,7,12,21H,1-2,6,8-10,16H2,3H3,(H,17,22)/b11-7+.
What are the key properties of 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea?
3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea has a molecular weight of 321.38 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea is sourced from PubChem (CID 145150662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).