1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate

C16H19N3O2S2 — CID 59291287

IUPAC1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate
SMILESO=C(Nc1ncsc1-c1cccs1)OCC1CN2CCC1CC2
InChIInChI=1S/C16H19N3O2S2/c20-16(21-9-12-8-19-5-3-11(12)4-6-19)18-15-14(23-10-17-15)13-2-1-7-22-13/h1-2,7,10-12H,3-6,8-9H2,(H,18,20)
InChIKeyUZMDRLGIBITOMI-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.76
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate

1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate (PubChem CID 59291287) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate
PubChem CID59291287
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate
SMILESO=C(Nc1ncsc1-c1cccs1)OCC1CN2CCC1CC2
InChIInChI=1S/C16H19N3O2S2/c20-16(21-9-12-8-19-5-3-11(12)4-6-19)18-15-14(23-10-17-15)13-2-1-7-22-13/h1-2,7,10-12H,3-6,8-9H2,(H,18,20)
InChIKeyUZMDRLGIBITOMI-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate (CID 59291287) is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate is O=C(Nc1ncsc1-c1cccs1)OCC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate?
The InChIKey is UZMDRLGIBITOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-16(21-9-12-8-19-5-3-11(12)4-6-19)18-15-14(23-10-17-15)13-2-1-7-22-13/h1-2,7,10-12H,3-6,8-9H2,(H,18,20).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate?
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate has a molecular weight of 349.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 59291287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).