3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one

C22H27FN4O2 — CID 158817229

IUPAC3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one
SMILES[C-]#[N+]C(c1ncco1)N1CCN(c2ccc(CC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-4-17(5-2)20(28)15-16-6-7-19(18(23)14-16)26-9-11-27(12-10-26)21(24-3)22-25-8-13-29-22/h6-8,13-14,17,21H,4-5,9-12,15H2,1-2H3
InChIKeyIVKMRROCZKRVCN-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.10
Rot. Bonds8

About 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one

3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one (PubChem CID 158817229) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one
PubChem CID158817229
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one
SMILES[C-]#[N+]C(c1ncco1)N1CCN(c2ccc(CC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-4-17(5-2)20(28)15-16-6-7-19(18(23)14-16)26-9-11-27(12-10-26)21(24-3)22-25-8-13-29-22/h6-8,13-14,17,21H,4-5,9-12,15H2,1-2H3
InChIKeyIVKMRROCZKRVCN-UHFFFAOYSA-N
XLogP4.10
TPSA53.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-3-N-[2-(1,3-oxazol-2-yl)ethyl]-1-N-[4-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 42646710
N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylpropanamide
CID 44129519
(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide
CID 67678555
2-ethyl-N-[3-fluoro-4-[4-[(R)-1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
CID 67678639
N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
CID 68873251
2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
CID 68932023
N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]acetamide
CID 68988911
Cyclopropanecarboxylic acid 3-fluoro-4-[4-(oxazol-2-yl-phenyl-methyl)-piperazin-1-yl]-benzylamide
CID 69095239
N-[4-[4-[cyclohexyl(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69669944
N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
CID 69670100
N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide
CID 69670153
2-Ethyl-N-(3-fluoro-4-{4-[(4-fluoro-phenyl)-oxazol-2-yl-methyl]-piperazin-1-yl}-phenyl)-butyramide
CID 69670193

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The IUPAC name of 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one (CID 158817229) is 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one.
What is the SMILES notation for 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The canonical SMILES for 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one is [C-]#[N+]C(c1ncco1)N1CCN(c2ccc(CC(=O)C(CC)CC)cc2F)CC1.
What is the InChIKey of 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The InChIKey is IVKMRROCZKRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-4-17(5-2)20(28)15-16-6-7-19(18(23)14-16)26-9-11-27(12-10-26)21(24-3)22-25-8-13-29-22/h6-8,13-14,17,21H,4-5,9-12,15H2,1-2H3.
What are the key properties of 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one has a molecular weight of 398.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-fluoro-4-[4-[isocyano(1,3-oxazol-2-yl)methyl]piperazin-1-yl]phenyl]pentan-2-one is sourced from PubChem (CID 158817229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).