1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

C16H18N2O2S2 — CID 87673344

IUPAC1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCN2CCCC1C2)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)14-4-2-8-21-14)20-13-5-7-18-6-1-3-11(13)9-18/h2,4,8,10-11,13H,1,3,5-7,9H2
InChIKeyWZPIIZIHXQKMMC-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.51
Rot. Bonds3

About 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 87673344) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
PubChem CID87673344
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCN2CCCC1C2)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)14-4-2-8-21-14)20-13-5-7-18-6-1-3-11(13)9-18/h2,4,8,10-11,13H,1,3,5-7,9H2
InChIKeyWZPIIZIHXQKMMC-UHFFFAOYSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (CID 87673344) is 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is O=C(OC1CCN2CCCC1C2)c1csc(-c2cccs2)n1.
What is the InChIKey of 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is WZPIIZIHXQKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)14-4-2-8-21-14)20-13-5-7-18-6-1-3-11(13)9-18/h2,4,8,10-11,13H,1,3,5-7,9H2.
What are the key properties of 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 334.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.3.1]nonan-4-yl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87673344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).