N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C21H26FN5O2 — CID 67678559

IUPACN-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C#N)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C21H26FN5O2/c1-3-15(4-2)20(28)25-16-5-6-18(17(22)13-16)26-8-10-27(11-9-26)19(14-23)21-24-7-12-29-21/h5-7,12-13,15,19H,3-4,8-11H2,1-2H3,(H,25,28)
InChIKeySSOPVRIHAAIPBM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 67678559) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID67678559
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C#N)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C21H26FN5O2/c1-3-15(4-2)20(28)25-16-5-6-18(17(22)13-16)26-8-10-27(11-9-26)19(14-23)21-24-7-12-29-21/h5-7,12-13,15,19H,3-4,8-11H2,1-2H3,(H,25,28)
InChIKeySSOPVRIHAAIPBM-UHFFFAOYSA-N
XLogP3.58
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 67678559) is N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C#N)c3ncco3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is SSOPVRIHAAIPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-3-15(4-2)20(28)25-16-5-6-18(17(22)13-16)26-8-10-27(11-9-26)19(14-23)21-24-7-12-29-21/h5-7,12-13,15,19H,3-4,8-11H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 399.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[cyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 67678559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).