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

C16H22N6O2S — CID 11942185

IUPAC(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C16H22N6O2S/c1-24-10-12-7-22(20-19-12)8-13-6-11-2-4-21(13)9-14(11)15(23)18-16-17-3-5-25-16/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H,17,18,23)/t11-,13+,14-/m0/s1
InChIKeyBLOXJHGFPRHTHA-YUTCNCBUSA-N
MW362.46 g/mol
LogP1.23
Rot. Bonds6

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

(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942185) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-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-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942185
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C16H22N6O2S/c1-24-10-12-7-22(20-19-12)8-13-6-11-2-4-21(13)9-14(11)15(23)18-16-17-3-5-25-16/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H,17,18,23)/t11-,13+,14-/m0/s1
InChIKeyBLOXJHGFPRHTHA-YUTCNCBUSA-N
XLogP1.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-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-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942185) is (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-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-(methoxymethyl)triazol-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-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BLOXJHGFPRHTHA-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-24-10-12-7-22(20-19-12)8-13-6-11-2-4-21(13)9-14(11)15(23)18-16-17-3-5-25-16/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H,17,18,23)/t11-,13+,14-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.23, 6 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-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).