N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C23H32FN7O2 — CID 46200347

IUPACN-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C4CCCCC4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H32FN7O2/c1-16(32)26-15-19-14-21(29-33-19)17-7-8-22(20(24)13-17)30-9-11-31(12-10-30)23(25)28-27-18-5-3-2-4-6-18/h7-8,13,19H,2-6,9-12,14-15H2,1H3,(H2,25,28)(H,26,32)
InChIKeyIRIQLRMWRUAGFV-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.21
Rot. Bonds5

About N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 46200347) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID46200347
Molecular FormulaC23H32FN7O2
Molecular Weight457.55 g/mol
Exact Mass457.26
IUPAC NameN-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C4CCCCC4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H32FN7O2/c1-16(32)26-15-19-14-21(29-33-19)17-7-8-22(20(24)13-17)30-9-11-31(12-10-30)23(25)28-27-18-5-3-2-4-6-18/h7-8,13,19H,2-6,9-12,14-15H2,1H3,(H2,25,28)(H,26,32)
InChIKeyIRIQLRMWRUAGFV-UHFFFAOYSA-N
XLogP2.21
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[3-fluoro-4-[4-[(E)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 135923255
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(E)-(5-methylthiophen-2-yl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200508
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141281478
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46870935
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808
N-[[3-[3-fluoro-4-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25252777
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25074114
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25253386
N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141249803

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 46200347) is N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C4CCCCC4)CC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is IRIQLRMWRUAGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-16(32)26-15-19-14-21(29-33-19)17-7-8-22(20(24)13-17)30-9-11-31(12-10-30)23(25)28-27-18-5-3-2-4-6-18/h7-8,13,19H,2-6,9-12,14-15H2,1H3,(H2,25,28)(H,26,32).
What are the key properties of N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46200347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).