(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C16H20N6O2S — CID 11942795

IUPAC(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C16H20N6O2S/c1-10(23)14-9-22(20-19-14)7-12-6-11-2-4-21(12)8-13(11)15(24)18-16-17-3-5-25-16/h3,5,9,11-13H,2,4,6-8H2,1H3,(H,17,18,24)/t11-,12+,13-/m0/s1
InChIKeyOMXCICYJKQTNKB-XQQFMLRXSA-N
MW360.44 g/mol
LogP1.29
Rot. Bonds5

About (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942795) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942795
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C16H20N6O2S/c1-10(23)14-9-22(20-19-14)7-12-6-11-2-4-21(12)8-13(11)15(24)18-16-17-3-5-25-16/h3,5,9,11-13H,2,4,6-8H2,1H3,(H,17,18,24)/t11-,12+,13-/m0/s1
InChIKeyOMXCICYJKQTNKB-XQQFMLRXSA-N
XLogP1.29
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942779
(3R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 45360449
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942155
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942153
(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942185
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148630
(3S,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163159519
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162928911
6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148602
(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942131
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942795) is (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(=O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OMXCICYJKQTNKB-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-10(23)14-9-22(20-19-14)7-12-6-11-2-4-21(12)8-13(11)15(24)18-16-17-3-5-25-16/h3,5,9,11-13H,2,4,6-8H2,1H3,(H,17,18,24)/t11-,12+,13-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).