ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H28N2O3S — CID 58346879

IUPACethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)Cc1cccs1)C2
InChIInChI=1S/C19H28N2O3S/c1-2-24-19(23)21-15-7-8-16(21)12-14(11-15)5-3-9-20-18(22)13-17-6-4-10-25-17/h4,6,10,14-16H,2-3,5,7-9,11-13H2,1H3,(H,20,22)
InChIKeyRUQNCNXJQDMDPW-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58346879) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58346879
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nameethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)Cc1cccs1)C2
InChIInChI=1S/C19H28N2O3S/c1-2-24-19(23)21-15-7-8-16(21)12-14(11-15)5-3-9-20-18(22)13-17-6-4-10-25-17/h4,6,10,14-16H,2-3,5,7-9,11-13H2,1H3,(H,20,22)
InChIKeyRUQNCNXJQDMDPW-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-(pyridine-2-carbonylamino)propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346855
N-[3-(4-aminocyclohexyl)oxypropyl]-2-thiophen-2-ylacetamide
CID 63870819
ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346854
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
ethyl 4-[acetyl-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]amino]piperidine-1-carboxylate
CID 113056379
ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
2-[8-(2-thiophen-2-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615067
N-(3-pyrrol-1-ylpropyl)-2-thiophen-2-ylacetamide
CID 90500614
N-[2-[(2-chloroacetyl)amino]ethyl]-2-thiophen-2-ylacetamide
CID 108573266
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
N-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]-2-thiophen-2-ylacetamide
CID 110716901

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58346879) is ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(CCCNC(=O)Cc1cccs1)C2.
What is the InChIKey of ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RUQNCNXJQDMDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-2-24-19(23)21-15-7-8-16(21)12-14(11-15)5-3-9-20-18(22)13-17-6-4-10-25-17/h4,6,10,14-16H,2-3,5,7-9,11-13H2,1H3,(H,20,22).
What are the key properties of ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58346879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).