N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C22H24FN5O6S — CID 25069714

IUPACN-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C22H24FN5O6S/c1-15(29)24-14-18-13-21(25-34-18)16-5-6-22(20(23)11-16)26-7-9-27(10-8-26)35(32,33)19-4-2-3-17(12-19)28(30)31/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,24,29)
InChIKeyIFTGWOUOFPLMTI-UHFFFAOYSA-N
MW505.53 g/mol
LogP1.87
Rot. Bonds7

About N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 25069714) has the molecular formula C22H24FN5O6S and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID25069714
Molecular FormulaC22H24FN5O6S
Molecular Weight505.53 g/mol
Exact Mass505.14
IUPAC NameN-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C22H24FN5O6S/c1-15(29)24-14-18-13-21(25-34-18)16-5-6-22(20(23)11-16)26-7-9-27(10-8-26)35(32,33)19-4-2-3-17(12-19)28(30)31/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,24,29)
InChIKeyIFTGWOUOFPLMTI-UHFFFAOYSA-N
XLogP1.87
TPSA134.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46928490
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-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808
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-[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-[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-[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-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200347
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-[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
N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253240

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 25069714) is N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is IFTGWOUOFPLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O6S/c1-15(29)24-14-18-13-21(25-34-18)16-5-6-22(20(23)11-16)26-7-9-27(10-8-26)35(32,33)19-4-2-3-17(12-19)28(30)31/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,24,29).
What are the key properties of N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 505.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 25069714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).