(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C23H24FN5O6S — CID 127041722

IUPAC(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H24FN5O6S/c1-23(15-27-14-21(29(30)31)25-22(27)35-23)16-34-19-6-4-18(5-7-19)26-10-12-28(13-11-26)36(32,33)20-8-2-17(24)3-9-20/h2-9,14H,10-13,15-16H2,1H3/t23-/m1/s1
InChIKeyKIQUTEQGVHPLSV-HSZRJFAPSA-N
MW517.54 g/mol
LogP2.67
Rot. Bonds7

About (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 127041722) has the molecular formula C23H24FN5O6S and a molecular weight of 517.54 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID127041722
Molecular FormulaC23H24FN5O6S
Molecular Weight517.54 g/mol
Exact Mass517.14
IUPAC Name(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H24FN5O6S/c1-23(15-27-14-21(29(30)31)25-22(27)35-23)16-34-19-6-4-18(5-7-19)26-10-12-28(13-11-26)36(32,33)20-8-2-17(24)3-9-20/h2-9,14H,10-13,15-16H2,1H3/t23-/m1/s1
InChIKeyKIQUTEQGVHPLSV-HSZRJFAPSA-N
XLogP2.67
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 127041722) is (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is KIQUTEQGVHPLSV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24FN5O6S/c1-23(15-27-14-21(29(30)31)25-22(27)35-23)16-34-19-6-4-18(5-7-19)26-10-12-28(13-11-26)36(32,33)20-8-2-17(24)3-9-20/h2-9,14H,10-13,15-16H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 517.54 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 127041722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).