N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide

C16H20N4O2 — CID 57336447

IUPACN-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCNCC1
InChIInChI=1S/C16H20N4O2/c17-10-13-9-14(19-16(21)12-3-8-22-11-12)1-2-15(13)20-6-4-18-5-7-20/h1-2,9,12,18H,3-8,11H2,(H,19,21)
InChIKeyXJWMMHQPJJFMDX-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.94
Rot. Bonds3

About N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide

N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide (PubChem CID 57336447) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide
PubChem CID57336447
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCNCC1
InChIInChI=1S/C16H20N4O2/c17-10-13-9-14(19-16(21)12-3-8-22-11-12)1-2-15(13)20-6-4-18-5-7-20/h1-2,9,12,18H,3-8,11H2,(H,19,21)
InChIKeyXJWMMHQPJJFMDX-UHFFFAOYSA-N
XLogP0.94
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-cyanophenyl)oxolane-3-carboxamide
CID 112736097
N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
CID 77334644
N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxolane-3-carboxamide
CID 78004870
(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
CID 67678449
N-(4-cyano-1H-pyrazol-5-yl)oxolane-3-carboxamide
CID 79503855
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
N-(4-ethynylphenyl)oxolane-3-carboxamide
CID 165452095
N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 90316665
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
N-(4-chloro-3-cyanophenyl)pyrrolidine-3-carboxamide
CID 63005956
N-(1,2,3,4-tetrahydroquinolin-6-yl)oxolane-3-carboxamide
CID 55138702

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide?
The IUPAC name of N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide (CID 57336447) is N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide is N#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCNCC1.
What is the InChIKey of N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide?
The InChIKey is XJWMMHQPJJFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-10-13-9-14(19-16(21)12-3-8-22-11-12)1-2-15(13)20-6-4-18-5-7-20/h1-2,9,12,18H,3-8,11H2,(H,19,21).
What are the key properties of N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide?
N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide is sourced from PubChem (CID 57336447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).