(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H27N5OS — CID 44716286

IUPAC(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H27N5OS/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h1-10,14,18,21,23H,11-13,15-17H2,(H,25,30)/t18?,21-,23+/m1/s1
InChIKeyCIDXFSXEGGHAEG-FSNQEEDMSA-N
MW433.58 g/mol
LogP3.92
Rot. Bonds7

About (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716286) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716286
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H27N5OS/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h1-10,14,18,21,23H,11-13,15-17H2,(H,25,30)/t18?,21-,23+/m1/s1
InChIKeyCIDXFSXEGGHAEG-FSNQEEDMSA-N
XLogP3.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716312
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942129
(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942311
(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716284
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716311
(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716153
(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716289
(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942109
(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942119
(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40724354
(3R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715988
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716286) is (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is CIDXFSXEGGHAEG-FSNQEEDMSA-N. The full InChI is InChI=1S/C24H27N5OS/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h1-10,14,18,21,23H,11-13,15-17H2,(H,25,30)/t18?,21-,23+/m1/s1.
What are the key properties of (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-phenyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).