4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

C24H25N3O3 — CID 112825512

IUPAC4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H25N3O3/c28-23(22-10-5-17-30-22)26-13-15-27(16-14-26)24(29)25-21-9-4-8-20(18-21)12-11-19-6-2-1-3-7-19/h1-4,6-9,18,22H,5,10,13-17H2,(H,25,29)
InChIKeyKJWHNGKEELYJHL-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.94
Rot. Bonds2

About 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 112825512) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID112825512
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H25N3O3/c28-23(22-10-5-17-30-22)26-13-15-27(16-14-26)24(29)25-21-9-4-8-20(18-21)12-11-19-6-2-1-3-7-19/h1-4,6-9,18,22H,5,10,13-17H2,(H,25,29)
InChIKeyKJWHNGKEELYJHL-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
N-naphthalen-1-yl-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 2979685
N-(2-chlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 17297614
N-[4-(3-methylphenoxy)phenyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51945143
N-[4-[benzyl(methyl)amino]phenyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60543369
4-(oxolane-2-carbonyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56568213
N-(2-benzylphenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51944792
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
N-(3-acetylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 22197270

Frequently Asked Questions

What is the IUPAC name of 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (CID 112825512) is 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is KJWHNGKEELYJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-23(22-10-5-17-30-22)26-13-15-27(16-14-26)24(29)25-21-9-4-8-20(18-21)12-11-19-6-2-1-3-7-19/h1-4,6-9,18,22H,5,10,13-17H2,(H,25,29).
What are the key properties of 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 112825512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).