N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide

C15H19N5O5S — CID 87015287

IUPACN-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C15H19N5O5S/c1-26(23,24)18-12-6-8-19(9-7-12)10-14-16-15(17-25-14)11-2-4-13(5-3-11)20(21)22/h2-5,12,18H,6-10H2,1H3
InChIKeyLBHCQWATWWYISV-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.16
Rot. Bonds6

About N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 87015287) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID87015287
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC NameN-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C15H19N5O5S/c1-26(23,24)18-12-6-8-19(9-7-12)10-14-16-15(17-25-14)11-2-4-13(5-3-11)20(21)22/h2-5,12,18H,6-10H2,1H3
InChIKeyLBHCQWATWWYISV-UHFFFAOYSA-N
XLogP1.16
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.16
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

5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
4-fluoro-N-[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzenesulfonamide
CID 37220944
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 38144326
N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157737
1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
CID 111332122
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55827095
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 38152069

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide (CID 87015287) is N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1.
What is the InChIKey of N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is LBHCQWATWWYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-26(23,24)18-12-6-8-19(9-7-12)10-14-16-15(17-25-14)11-2-4-13(5-3-11)20(21)22/h2-5,12,18H,6-10H2,1H3.
What are the key properties of N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 381.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 87015287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).