N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide

C17H22N2O3S — CID 119037829

IUPACN-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CC2CC3CC2C1C3O)c1ccsc1
InChIInChI=1S/C17H22N2O3S/c20-14(2-1-4-18-17(22)10-3-5-23-9-10)19-8-12-6-11-7-13(12)15(19)16(11)21/h3,5,9,11-13,15-16,21H,1-2,4,6-8H2,(H,18,22)
InChIKeyVUMMTHNVVPMJME-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.49
Rot. Bonds5

About N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 119037829) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID119037829
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CC2CC3CC2C1C3O)c1ccsc1
InChIInChI=1S/C17H22N2O3S/c20-14(2-1-4-18-17(22)10-3-5-23-9-10)19-8-12-6-11-7-13(12)15(19)16(11)21/h3,5,9,11-13,15-16,21H,1-2,4,6-8H2,(H,18,22)
InChIKeyVUMMTHNVVPMJME-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-4-hydroxy-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 64712990
4-[4-(thiophene-3-carbonylamino)butanoyl]morpholine-2-carboxylic acid
CID 119240043
N-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119649653
N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 110886904
(3S)-1-[4-(thiophene-3-carbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174270
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 35429839
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-(4-hydroxypentyl)thiophene-3-carboxamide
CID 107299586
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide
CID 97085306

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide (CID 119037829) is N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CC2CC3CC2C1C3O)c1ccsc1.
What is the InChIKey of N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is VUMMTHNVVPMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-14(2-1-4-18-17(22)10-3-5-23-9-10)19-8-12-6-11-7-13(12)15(19)16(11)21/h3,5,9,11-13,15-16,21H,1-2,4,6-8H2,(H,18,22).
What are the key properties of N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 119037829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).