5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole

C18H18N4O6S — CID 39975470

IUPAC5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(-c4ccco4)on3)CC2)cc1
InChIInChI=1S/C18H18N4O6S/c23-22(24)15-3-5-16(6-4-15)29(25,26)21-9-7-20(8-10-21)13-14-12-18(28-19-14)17-2-1-11-27-17/h1-6,11-12H,7-10,13H2
InChIKeyNDVVFJWEXMMDKQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.35
Rot. Bonds6

About 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole

5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 39975470) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
PubChem CID39975470
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(-c4ccco4)on3)CC2)cc1
InChIInChI=1S/C18H18N4O6S/c23-22(24)15-3-5-16(6-4-15)29(25,26)21-9-7-20(8-10-21)13-14-12-18(28-19-14)17-2-1-11-27-17/h1-6,11-12H,7-10,13H2
InChIKeyNDVVFJWEXMMDKQ-UHFFFAOYSA-N
XLogP2.35
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
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

2-[4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanol
CID 63310200
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
3-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8617759
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 24665275
(3S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119933963
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
3-[[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185372
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
1-(4-bromophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 6466955

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole (CID 39975470) is 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(-c4ccco4)on3)CC2)cc1.
What is the InChIKey of 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is NDVVFJWEXMMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c23-22(24)15-3-5-16(6-4-15)29(25,26)21-9-7-20(8-10-21)13-14-12-18(28-19-14)17-2-1-11-27-17/h1-6,11-12H,7-10,13H2.
What are the key properties of 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole?
5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 418.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 39975470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).