4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

C21H22F3N5O4S — CID 54533195

IUPAC4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)OC2=O)cc1
InChIInChI=1S/C21H22F3N5O4S/c22-16-5-6-17(19(24)18(16)23)34(31,32)28-9-7-27(8-10-28)11-15-12-29(21(30)33-15)14-3-1-13(2-4-14)20(25)26/h1-6,15H,7-12H2,(H3,25,26)
InChIKeyYXYVXHTXEXYGTC-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.72
Rot. Bonds6

About 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 54533195) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID54533195
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)OC2=O)cc1
InChIInChI=1S/C21H22F3N5O4S/c22-16-5-6-17(19(24)18(16)23)34(31,32)28-9-7-27(8-10-28)11-15-12-29(21(30)33-15)14-3-1-13(2-4-14)20(25)26/h1-6,15H,7-12H2,(H3,25,26)
InChIKeyYXYVXHTXEXYGTC-UHFFFAOYSA-N
XLogP1.72
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54184282
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 162332245
4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 139910168
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54229728
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid
CID 142654628
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 71699199

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 54533195) is 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)OC2=O)cc1.
What is the InChIKey of 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is YXYVXHTXEXYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c22-16-5-6-17(19(24)18(16)23)34(31,32)28-9-7-27(8-10-28)11-15-12-29(21(30)33-15)14-3-1-13(2-4-14)20(25)26/h1-6,15H,7-12H2,(H3,25,26).
What are the key properties of 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 497.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 54533195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).