N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide

C17H28N2O3S — CID 123551290

IUPACN-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCNC(=O)C(NC(=O)c1cccs1)C(C)O
InChIInChI=1S/C17H28N2O3S/c1-3-4-5-6-7-8-11-18-17(22)15(13(2)20)19-16(21)14-10-9-12-23-14/h9-10,12-13,15,20H,3-8,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHOILHDWHOZWKLL-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.70
Rot. Bonds11

About N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 123551290) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID123551290
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCNC(=O)C(NC(=O)c1cccs1)C(C)O
InChIInChI=1S/C17H28N2O3S/c1-3-4-5-6-7-8-11-18-17(22)15(13(2)20)19-16(21)14-10-9-12-23-14/h9-10,12-13,15,20H,3-8,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHOILHDWHOZWKLL-UHFFFAOYSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.70
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

N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide
CID 90112893
N-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-(pentylcarbamothioyl)thiophene-2-carboxamide
CID 19187814
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 90111390
N-[1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 123483320
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30857084

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 123551290) is N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide is CCCCCCCCNC(=O)C(NC(=O)c1cccs1)C(C)O.
What is the InChIKey of N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is HOILHDWHOZWKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-3-4-5-6-7-8-11-18-17(22)15(13(2)20)19-16(21)14-10-9-12-23-14/h9-10,12-13,15,20H,3-8,11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123551290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).