N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C20H21N5O4S — CID 43935071

IUPACN-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCc1c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O4S/c1-13-15(6-2-7-16(13)25(27)28)21-20(26)14-5-3-9-24(11-14)12-18-22-19(23-29-18)17-8-4-10-30-17/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3,(H,21,26)
InChIKeyJFIFKMOTGBYBLQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.87
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 43935071) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
PubChem CID43935071
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCc1c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O4S/c1-13-15(6-2-7-16(13)25(27)28)21-20(26)14-5-3-9-24(11-14)12-18-22-19(23-29-18)17-8-4-10-30-17/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3,(H,21,26)
InChIKeyJFIFKMOTGBYBLQ-UHFFFAOYSA-N
XLogP3.87
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.87
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

N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934901
methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43935014
N-(2-methylbutan-2-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935254
N-cyclopentyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934906
N-(4-carbamoylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935123
N-cyclohexyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934907
N-[2-(1-phenylethylcarbamoyl)phenyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935041
N-[(2-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934971
N-(3-pyrrolidin-1-ylpropyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935177
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935135
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-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 43935071) is N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is Cc1c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The InChIKey is JFIFKMOTGBYBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-13-15(6-2-7-16(13)25(27)28)21-20(26)14-5-3-9-24(11-14)12-18-22-19(23-29-18)17-8-4-10-30-17/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3,(H,21,26).
What are the key properties of N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43935071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).