N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C23H29FN4O4 — CID 86877505

IUPACN-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)C(NC(=O)c2ccccc2F)C(C)C)CC1
InChIInChI=1S/C23H29FN4O4/c1-14(2)21(25-22(30)17-7-5-6-8-19(17)24)23(31)28-11-9-27(10-12-28)20(29)13-18-15(3)26-32-16(18)4/h5-8,14,21H,9-13H2,1-4H3,(H,25,30)
InChIKeyNWDSQBQIZGZIHG-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.10
Rot. Bonds6

About N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 86877505) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID86877505
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC NameN-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)C(NC(=O)c2ccccc2F)C(C)C)CC1
InChIInChI=1S/C23H29FN4O4/c1-14(2)21(25-22(30)17-7-5-6-8-19(17)24)23(31)28-11-9-27(10-12-28)20(29)13-18-15(3)26-32-16(18)4/h5-8,14,21H,9-13H2,1-4H3,(H,25,30)
InChIKeyNWDSQBQIZGZIHG-UHFFFAOYSA-N
XLogP2.10
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55718900
2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 55928859
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 38083662
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86879409
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55656681
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 33309510
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 86877693

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 86877505) is N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is Cc1noc(C)c1CC(=O)N1CCN(C(=O)C(NC(=O)c2ccccc2F)C(C)C)CC1.
What is the InChIKey of N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is NWDSQBQIZGZIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-14(2)21(25-22(30)17-7-5-6-8-19(17)24)23(31)28-11-9-27(10-12-28)20(29)13-18-15(3)26-32-16(18)4/h5-8,14,21H,9-13H2,1-4H3,(H,25,30).
What are the key properties of N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 444.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 86877505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).