6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H28N6OS — CID 74714212

IUPAC6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H28N6OS/c31-24(26-13-18-5-4-9-25-12-18)23-16-29-10-8-19(23)11-21(29)15-30-14-20(27-28-30)17-32-22-6-2-1-3-7-22/h1-7,9,12,14,19,21,23H,8,10-11,13,15-17H2,(H,26,31)
InChIKeyFYZUHBPYIPHADI-UHFFFAOYSA-N
MW448.60 g/mol
LogP2.99
Rot. Bonds8

About 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 74714212) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID74714212
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H28N6OS/c31-24(26-13-18-5-4-9-25-12-18)23-16-29-10-8-19(23)11-21(29)15-30-14-20(27-28-30)17-32-22-6-2-1-3-7-22/h1-7,9,12,14,19,21,23H,8,10-11,13,15-17H2,(H,26,31)
InChIKeyFYZUHBPYIPHADI-UHFFFAOYSA-N
XLogP2.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722037
(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189
(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722134
(3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796229
N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148858
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942395
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714238
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714261
1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
CID 44716223
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722033
(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716178

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 74714212) is 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FYZUHBPYIPHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c31-24(26-13-18-5-4-9-25-12-18)23-16-29-10-8-19(23)11-21(29)15-30-14-20(27-28-30)17-32-22-6-2-1-3-7-22/h1-7,9,12,14,19,21,23H,8,10-11,13,15-17H2,(H,26,31).
What are the key properties of 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 74714212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).