N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide

C14H20N2O2S — CID 80593925

IUPACN-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide
SMILESNc1cccc(OCCNC(=O)C2CCCCS2)c1
InChIInChI=1S/C14H20N2O2S/c15-11-4-3-5-12(10-11)18-8-7-16-14(17)13-6-1-2-9-19-13/h3-5,10,13H,1-2,6-9,15H2,(H,16,17)
InChIKeyVMRSGTKVTYPQFU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.05
Rot. Bonds5

About N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide

N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide (PubChem CID 80593925) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide
PubChem CID80593925
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide
SMILESNc1cccc(OCCNC(=O)C2CCCCS2)c1
InChIInChI=1S/C14H20N2O2S/c15-11-4-3-5-12(10-11)18-8-7-16-14(17)13-6-1-2-9-19-13/h3-5,10,13H,1-2,6-9,15H2,(H,16,17)
InChIKeyVMRSGTKVTYPQFU-UHFFFAOYSA-N
XLogP2.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107174861
N-[2-(3-aminophenoxy)ethyl]-2-cyclopropylpropanamide
CID 83146902
3-(3-aminophenoxy)-N-(2-cyclopentylethyl)propanamide
CID 61102914
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423
N-[2-(3-aminophenoxy)ethyl]-2-phenylacetamide
CID 39369561
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121
N-[2-(3-aminophenoxy)ethyl]-4-hydroxybenzamide
CID 61031492
N-[2-(3-aminophenoxy)ethyl]-3,5-dihydroxybenzamide
CID 107702195
N-[2-(3-aminophenoxy)ethyl]-3-methylbut-2-enamide
CID 63237413
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide
CID 54915199

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide (CID 80593925) is N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide is Nc1cccc(OCCNC(=O)C2CCCCS2)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide?
The InChIKey is VMRSGTKVTYPQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-11-4-3-5-12(10-11)18-8-7-16-14(17)13-6-1-2-9-19-13/h3-5,10,13H,1-2,6-9,15H2,(H,16,17).
What are the key properties of N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide?
N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide has a molecular weight of 280.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]thiane-2-carboxamide is sourced from PubChem (CID 80593925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).