2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C14H17N5O5S — CID 31872518

IUPAC2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIInChI=1S/C14H17N5O5S/c1-25(22,23)18-8-6-17(7-9-18)10-13-15-16-14(24-13)11-2-4-12(5-3-11)19(20)21/h2-5H,6-10H2,1H3
InChIKeyURHSQBUEHPSMPH-UHFFFAOYSA-N
MW367.39 g/mol
LogP0.72
Rot. Bonds5

About 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 31872518) has the molecular formula C14H17N5O5S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID31872518
Molecular FormulaC14H17N5O5S
Molecular Weight367.39 g/mol
Exact Mass367.10
IUPAC Name2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIInChI=1S/C14H17N5O5S/c1-25(22,23)18-8-6-17(7-9-18)10-13-15-16-14(24-13)11-2-4-12(5-3-11)19(20)21/h2-5H,6-10H2,1H3
InChIKeyURHSQBUEHPSMPH-UHFFFAOYSA-N
XLogP0.72
TPSA122.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 50.72
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-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 4969248
N-(2-methoxyethyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55432550
[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803811
N-(2-ethylphenyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55364718
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-(2-chlorophenyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 27128804
2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658537
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31337841
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 33185906
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 31872518) is 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CS(=O)(=O)N1CCN(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1.
What is the InChIKey of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is URHSQBUEHPSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-25(22,23)18-8-6-17(7-9-18)10-13-15-16-14(24-13)11-2-4-12(5-3-11)19(20)21/h2-5H,6-10H2,1H3.
What are the key properties of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 367.39 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31872518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).