4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C17H21N3O3 — CID 53289995

IUPAC4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCCCCC(=O)N(Cc1c([O-])on[n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C17H21N3O3/c1-2-3-9-16(21)19(13-10-11-13)12-15-17(22)23-18-20(15)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyOPMRTXUNLJDWHJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.71
Rot. Bonds7

About 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53289995) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53289995
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCCCCC(=O)N(Cc1c([O-])on[n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C17H21N3O3/c1-2-3-9-16(21)19(13-10-11-13)12-15-17(22)23-18-20(15)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyOPMRTXUNLJDWHJ-UHFFFAOYSA-N
XLogP1.71
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53289995) is 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is CCCCC(=O)N(Cc1c([O-])on[n+]1-c1ccccc1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is OPMRTXUNLJDWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-9-16(21)19(13-10-11-13)12-15-17(22)23-18-20(15)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3.
What are the key properties of 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 315.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).