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

C16H20N4O2S — CID 69301999

IUPAC(5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
SMILESO=C(NC1CN2CCC1CC2)ON1C=C(c2ccncc2)SC1
InChIInChI=1S/C16H20N4O2S/c21-16(18-14-9-19-7-3-12(14)4-8-19)22-20-10-15(23-11-20)13-1-5-17-6-2-13/h1-2,5-6,10,12,14H,3-4,7-9,11H2,(H,18,21)
InChIKeyATRQQURXGFJLFK-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.12
Rot. Bonds3

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

(5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate (PubChem CID 69301999) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate.

Molecular Properties

Compound Name(5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
PubChem CID69301999
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
SMILESO=C(NC1CN2CCC1CC2)ON1C=C(c2ccncc2)SC1
InChIInChI=1S/C16H20N4O2S/c21-16(18-14-9-19-7-3-12(14)4-8-19)22-20-10-15(23-11-20)13-1-5-17-6-2-13/h1-2,5-6,10,12,14H,3-4,7-9,11H2,(H,18,21)
InChIKeyATRQQURXGFJLFK-UHFFFAOYSA-N
XLogP2.12
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 23599504
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-ylfuran-2-carboxamide
CID 23599456
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700
(4-pyridin-3-ylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301770
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloropyridazine-3-carboxamide
CID 60858694
N-(1-azabicyclo[2.2.2]octan-3-yl)furo[2,3-c]pyridine-2-carboxamide
CID 22047383
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460
(5-phenylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301942
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pyridin-4-ylpyrrolo[1,2-a]quinoline-2-carboxamide
CID 155512318
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridazine-3-carboxamide
CID 62154374

Frequently Asked Questions

What is the IUPAC name of (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The IUPAC name of (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate (CID 69301999) is (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate.
What is the SMILES notation for (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The canonical SMILES for (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate is O=C(NC1CN2CCC1CC2)ON1C=C(c2ccncc2)SC1.
What is the InChIKey of (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The InChIKey is ATRQQURXGFJLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-16(18-14-9-19-7-3-12(14)4-8-19)22-20-10-15(23-11-20)13-1-5-17-6-2-13/h1-2,5-6,10,12,14H,3-4,7-9,11H2,(H,18,21).
What are the key properties of (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
(5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate has a molecular weight of 332.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-4-yl-2H-1,3-thiazol-3-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate is sourced from PubChem (CID 69301999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).