N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide

C13H17N3O3S — CID 119457716

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-7-11(16(18)19)6-12(20-7)13(17)15-10-4-8-2-3-9(5-10)14-8/h6,8-10,14H,2-5H2,1H3,(H,15,17)
InChIKeyPUOWPKPORSSODN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.98
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 119457716) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID119457716
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-7-11(16(18)19)6-12(20-7)13(17)15-10-4-8-2-3-9(5-10)14-8/h6,8-10,14H,2-5H2,1H3,(H,15,17)
InChIKeyPUOWPKPORSSODN-UHFFFAOYSA-N
XLogP1.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

5-methyl-4-nitro-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452265
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-2-nitrobenzamide
CID 65461644
N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 31835738
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 119637538
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
CID 119455692
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119459538
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-methyl-2-nitrobenzamide
CID 119459081
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119457590
5-methyl-4-nitro-N-(2-piperidin-3-ylethyl)thiophene-2-carboxamide
CID 119557591

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 119457716) is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-].
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is PUOWPKPORSSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-11(16(18)19)6-12(20-7)13(17)15-10-4-8-2-3-9(5-10)14-8/h6,8-10,14H,2-5H2,1H3,(H,15,17).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 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)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 119457716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).