N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide

C14H20N2O3S — CID 62799710

IUPACN-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide
SMILESCCCSc1ccc(N)c(NC(=O)C2COCCO2)c1
InChIInChI=1S/C14H20N2O3S/c1-2-7-20-10-3-4-11(15)12(8-10)16-14(17)13-9-18-5-6-19-13/h3-4,8,13H,2,5-7,9,15H2,1H3,(H,16,17)
InChIKeyJYSVNJYQOYZFIL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.12
Rot. Bonds5

About N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide

N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide (PubChem CID 62799710) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide
PubChem CID62799710
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide
SMILESCCCSc1ccc(N)c(NC(=O)C2COCCO2)c1
InChIInChI=1S/C14H20N2O3S/c1-2-7-20-10-3-4-11(15)12(8-10)16-14(17)13-9-18-5-6-19-13/h3-4,8,13H,2,5-7,9,15H2,1H3,(H,16,17)
InChIKeyJYSVNJYQOYZFIL-UHFFFAOYSA-N
XLogP2.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 63258036
N-(2-amino-5-propylsulfanylphenyl)-2-methylcyclopentane-1-carboxamide
CID 107174821
N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
CID 119261098
N-(2-amino-5-propylsulfanylphenyl)-4-iodobenzamide
CID 43549022
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(2-amino-5-propylsulfanylphenyl)-2-methylpyrazole-3-carboxamide
CID 62919603
N-(2-amino-5-propylsulfanylphenyl)-5-bromothiophene-2-carboxamide
CID 43549040
N-(5-bromo-2-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 55110367
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 116813578
N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]acetamide
CID 20567278
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide (CID 62799710) is N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide is CCCSc1ccc(N)c(NC(=O)C2COCCO2)c1.
What is the InChIKey of N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide?
The InChIKey is JYSVNJYQOYZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-7-20-10-3-4-11(15)12(8-10)16-14(17)13-9-18-5-6-19-13/h3-4,8,13H,2,5-7,9,15H2,1H3,(H,16,17).
What are the key properties of N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide?
N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62799710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).