N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide

C13H17N3O3S — CID 163984808

IUPACN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NC[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H17N3O3S/c17-13(11-1-2-12(20-11)16(18)19)14-7-10-8-15-5-3-9(10)4-6-15/h1-2,9-10H,3-8H2,(H,14,17)/t10-/m0/s1
InChIKeyTVIBKINHRKMUCE-JTQLQIEISA-N
MW295.36 g/mol
LogP1.73
Rot. Bonds4

About N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide

N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 163984808) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
PubChem CID163984808
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NC[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H17N3O3S/c17-13(11-1-2-12(20-11)16(18)19)14-7-10-8-15-5-3-9(10)4-6-15/h1-2,9-10H,3-8H2,(H,14,17)/t10-/m0/s1
InChIKeyTVIBKINHRKMUCE-JTQLQIEISA-N
XLogP1.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide (CID 163984808) is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide is O=C(NC[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is TVIBKINHRKMUCE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-13(11-1-2-12(20-11)16(18)19)14-7-10-8-15-5-3-9(10)4-6-15/h1-2,9-10H,3-8H2,(H,14,17)/t10-/m0/s1.
What are the key properties of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide?
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 163984808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).