5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide

C12H19N3O2S — CID 79606126

IUPAC5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
SMILESCC(C)C(=O)NCCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C12H19N3O2S/c1-8(2)12(17)15-4-3-14-6-10-5-9(7-18-10)11(13)16/h5,7-8,14H,3-4,6H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyUSRLBXRMCYLILM-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.71
Rot. Bonds7

About 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide

5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide (PubChem CID 79606126) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
PubChem CID79606126
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
SMILESCC(C)C(=O)NCCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C12H19N3O2S/c1-8(2)12(17)15-4-3-14-6-10-5-9(7-18-10)11(13)16/h5,7-8,14H,3-4,6H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyUSRLBXRMCYLILM-UHFFFAOYSA-N
XLogP0.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 79613545
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 115735473
5-[(2-methylsulfinylethylamino)methyl]thiophene-3-carboxamide
CID 115735679
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264
5-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]thiophene-3-carboxamide
CID 79614506
5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
CID 103876396
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
5-[(3-butoxypropylamino)methyl]thiophene-3-carboxamide
CID 115735466
5-[(2,3-dihydroxypropylamino)methyl]thiophene-3-carboxamide
CID 79614139
5-[(2,2-diethoxyethylamino)methyl]thiophene-3-carboxamide
CID 79614481

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide (CID 79606126) is 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide is CC(C)C(=O)NCCNCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide?
The InChIKey is USRLBXRMCYLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)12(17)15-4-3-14-6-10-5-9(7-18-10)11(13)16/h5,7-8,14H,3-4,6H2,1-2H3,(H2,13,16)(H,15,17).
What are the key properties of 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide?
5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79606126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).