N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide

C14H19N3O3S — CID 61231125

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc([N+](=O)[O-])c1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H19N3O3S/c1-2-16(12-6-10-3-4-11(7-12)15-10)14(18)9-5-13(17(19)20)21-8-9/h5,8,10-12,15H,2-4,6-7H2,1H3
InChIKeyZBLIRZASDBEARU-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.40
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide (PubChem CID 61231125) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide
PubChem CID61231125
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc([N+](=O)[O-])c1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H19N3O3S/c1-2-16(12-6-10-3-4-11(7-12)15-10)14(18)9-5-13(17(19)20)21-8-9/h5,8,10-12,15H,2-4,6-7H2,1H3
InChIKeyZBLIRZASDBEARU-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-3,4-dimethylbenzamide
CID 61231900
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethylpyridine-4-carboxamide
CID 61230749
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-3,4-difluorobenzamide
CID 61231707
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 55145232
N-methyl-5-nitro-N-piperidin-4-ylthiophene-3-carboxamide;hydrochloride
CID 119443414
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethylpyridine-2-carboxamide
CID 61230562
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 80537937
N-cyclopropyl-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948757
5-nitro-N-(piperidin-4-ylmethyl)-N-propylthiophene-3-carboxamide
CID 79701574
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-bromo-N-ethylbenzamide
CID 61230371
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-2-hydroxy-5-iodobenzamide
CID 107732052

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide (CID 61231125) is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide is CCN(C(=O)c1csc([N+](=O)[O-])c1)C1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide?
The InChIKey is ZBLIRZASDBEARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-16(12-6-10-3-4-11(7-12)15-10)14(18)9-5-13(17(19)20)21-8-9/h5,8,10-12,15H,2-4,6-7H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 61231125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).