ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide

C26H47I6N6O6- — CID 157272204

IUPACethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide
SMILESCC(C)N1CCN(C(=O)c2cnco2)CC1.CC(C)N1CCNCC1.CCO.CCOC(=O)c1cnco1.I.II.I[I-]I
InChIInChI=1S/C11H17N3O2.C7H16N2.C6H7NO3.C2H6O.I3.I2.HI/c1-9(2)13-3-5-14(6-4-13)11(15)10-7-12-8-16-10;1-7(2)9-5-3-8-4-6-9;1-2-9-6(8)5-3-7-4-10-5;1-2-3;1-3-2;1-2;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;3-4H,2H2,1H3;3H,2H2,1H3;;;1H/q;;;;-1;;
InChIKeyBAFVFDXRFGZLID-UHFFFAOYSA-N
MW1301.12 g/mol
LogP3.16
Rot. Bonds5

About ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide

ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide (PubChem CID 157272204) has the molecular formula C26H47I6N6O6- and a molecular weight of 1301.12 g/mol. Its IUPAC name is ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide.

Molecular Properties

Compound Nameethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide
PubChem CID157272204
Molecular FormulaC26H47I6N6O6-
Molecular Weight1301.12 g/mol
Exact Mass1300.78
IUPAC Nameethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide
SMILESCC(C)N1CCN(C(=O)c2cnco2)CC1.CC(C)N1CCNCC1.CCO.CCOC(=O)c1cnco1.I.II.I[I-]I
InChIInChI=1S/C11H17N3O2.C7H16N2.C6H7NO3.C2H6O.I3.I2.HI/c1-9(2)13-3-5-14(6-4-13)11(15)10-7-12-8-16-10;1-7(2)9-5-3-8-4-6-9;1-2-9-6(8)5-3-7-4-10-5;1-2-3;1-3-2;1-2;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;3-4H,2H2,1H3;3H,2H2,1H3;;;1H/q;;;;-1;;
InChIKeyBAFVFDXRFGZLID-UHFFFAOYSA-N
XLogP3.16
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.12
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide with MolForge

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Related Compounds

1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
CID 83617619
[4-(6-methylpyrazin-2-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 95846134
ethyl N-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]carbamate
CID 11500270
ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate;hydrochloride
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ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836
[(3S)-3-(hydroxymethyl)-3-methyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-oxazol-5-yl)methanone
CID 124990268
ethyl 3-methyl-2-piperazin-1-ylpentanoate
CID 61319359
(2-methylfuran-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47024442
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
[4-[(2R)-1-hydroxybutan-2-yl]piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 97237412
[3-(4-methylphenoxy)azetidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 90650534
ethyl 2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetate
CID 104822559

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide?
The IUPAC name of ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide (CID 157272204) is ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide.
What is the SMILES notation for ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide?
The canonical SMILES for ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide is CC(C)N1CCN(C(=O)c2cnco2)CC1.CC(C)N1CCNCC1.CCO.CCOC(=O)c1cnco1.I.II.I[I-]I.
What is the InChIKey of ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide?
The InChIKey is BAFVFDXRFGZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C7H16N2.C6H7NO3.C2H6O.I3.I2.HI/c1-9(2)13-3-5-14(6-4-13)11(15)10-7-12-8-16-10;1-7(2)9-5-3-8-4-6-9;1-2-9-6(8)5-3-7-4-10-5;1-2-3;1-3-2;1-2;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;3-4H,2H2,1H3;3H,2H2,1H3;;;1H/q;;;;-1;;.
What are the key properties of ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide?
ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide has a molecular weight of 1301.12 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide is sourced from PubChem (CID 157272204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).