ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C17H25N3O3S — CID 70696099

IUPACethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccs1
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-10-12-5-6-13(11-20)15(12)18-7-8-19-16(21)14-4-3-9-24-14/h3-4,9,12-13,15,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyGONINSKKIDMHMG-STQMWFEESA-N
MW351.47 g/mol
LogP1.93
Rot. Bonds6

About ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate

ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 70696099) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID70696099
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccs1
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-10-12-5-6-13(11-20)15(12)18-7-8-19-16(21)14-4-3-9-24-14/h3-4,9,12-13,15,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyGONINSKKIDMHMG-STQMWFEESA-N
XLogP1.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(thiophene-2-carbonylamino)acetyl]piperazine-1-carboxylate
CID 2622962
ethyl 1-[3-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylate
CID 51180748
ethyl 4-[3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239369
ethyl 1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-4-carboxylate
CID 27555265
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156854
N-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 62916407
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 119647570
N-(2-ethylsulfinylethyl)thiophene-2-carboxamide
CID 115626836
N-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 107224907
N-[2-(ethylamino)ethyl]thiophene-2-carboxamide
CID 62657845
N-[2-(carbamoylamino)ethyl]thiophene-2-carboxamide
CID 115282462
ethyl 4-[acetyl-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]amino]piperidine-1-carboxylate
CID 113056379

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 70696099) is ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccs1.
What is the InChIKey of ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is GONINSKKIDMHMG-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-23-17(22)20-10-12-5-6-13(11-20)15(12)18-7-8-19-16(21)14-4-3-9-24-14/h3-4,9,12-13,15,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 70696099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).