N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide

C26H27N5O3 — CID 77334644

IUPACN-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1
InChIInChI=1S/C26H27N5O3/c27-17-21-16-22(29-25(32)20-8-14-33-18-20)6-7-23(21)30-10-12-31(13-11-30)24(26-28-9-15-34-26)19-4-2-1-3-5-19/h1-7,9,15-16,20,24H,8,10-14,18H2,(H,29,32)
InChIKeyYVYBRQXIVYWAFO-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.43
Rot. Bonds6

About N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide

N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide (PubChem CID 77334644) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
PubChem CID77334644
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1
InChIInChI=1S/C26H27N5O3/c27-17-21-16-22(29-25(32)20-8-14-33-18-20)6-7-23(21)30-10-12-31(13-11-30)24(26-28-9-15-34-26)19-4-2-1-3-5-19/h1-7,9,15-16,20,24H,8,10-14,18H2,(H,29,32)
InChIKeyYVYBRQXIVYWAFO-UHFFFAOYSA-N
XLogP3.43
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]benzamide
CID 68993605
(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
CID 67678449
N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide
CID 57336447
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 68875724
N-(3-bromo-4-cyanophenyl)oxolane-3-carboxamide
CID 112736097
1-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]propan-2-one
CID 158828969
3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
CID 68872468
N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide
CID 90316217
5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 161127901
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 90316665

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The IUPAC name of N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide (CID 77334644) is N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The canonical SMILES for N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide is N#Cc1cc(NC(=O)C2CCOC2)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1.
What is the InChIKey of N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The InChIKey is YVYBRQXIVYWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-17-21-16-22(29-25(32)20-8-14-33-18-20)6-7-23(21)30-10-12-31(13-11-30)24(26-28-9-15-34-26)19-4-2-1-3-5-19/h1-7,9,15-16,20,24H,8,10-14,18H2,(H,29,32).
What are the key properties of N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide?
N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 77334644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).