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

C27H30FN5O2 — CID 42628851

IUPACN-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3cccc(F)c3)c3ncco3)CC2)c(C#N)c1
InChIInChI=1S/C27H30FN5O2/c1-3-19(4-2)26(34)31-23-8-9-24(21(17-23)18-29)32-11-13-33(14-12-32)25(27-30-10-15-35-27)20-6-5-7-22(28)16-20/h5-10,15-17,19,25H,3-4,11-14H2,1-2H3,(H,31,34)
InChIKeyOBMRGDMNCCNFEB-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.97
Rot. Bonds8

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

N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide (PubChem CID 42628851) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
PubChem CID42628851
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC NameN-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3cccc(F)c3)c3ncco3)CC2)c(C#N)c1
InChIInChI=1S/C27H30FN5O2/c1-3-19(4-2)26(34)31-23-8-9-24(21(17-23)18-29)32-11-13-33(14-12-32)25(27-30-10-15-35-27)20-6-5-7-22(28)16-20/h5-10,15-17,19,25H,3-4,11-14H2,1-2H3,(H,31,34)
InChIKeyOBMRGDMNCCNFEB-UHFFFAOYSA-N
XLogP4.97
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide (CID 42628851) is N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3cccc(F)c3)c3ncco3)CC2)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The InChIKey is OBMRGDMNCCNFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-3-19(4-2)26(34)31-23-8-9-24(21(17-23)18-29)32-11-13-33(14-12-32)25(27-30-10-15-35-27)20-6-5-7-22(28)16-20/h5-10,15-17,19,25H,3-4,11-14H2,1-2H3,(H,31,34).
What are the key properties of N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide has a molecular weight of 475.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 42628851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).