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

C24H33N5OS — CID 11942395

IUPAC(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H33N5OS/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/h2,5-6,9-10,14,18-19,21,23H,1,3-4,7-8,11-13,15-17H2,(H,25,30)/t18-,21-,23+/m1/s1
InChIKeySDCAPNPCVHOAOZ-AAIMPIBUSA-N
MW439.63 g/mol
LogP3.73
Rot. Bonds7

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

(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942395) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942395
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C24H33N5OS/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/h2,5-6,9-10,14,18-19,21,23H,1,3-4,7-8,11-13,15-17H2,(H,25,30)/t18-,21-,23+/m1/s1
InChIKeySDCAPNPCVHOAOZ-AAIMPIBUSA-N
XLogP3.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148858
(3R,6R)-N-cyclohexyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716108
N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148768
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942419
(3R,6R)-N-cyclohexyl-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716104
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714212
1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
CID 44716223
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716050
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942395) is (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SDCAPNPCVHOAOZ-AAIMPIBUSA-N. The full InChI is InChI=1S/C24H33N5OS/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/h2,5-6,9-10,14,18-19,21,23H,1,3-4,7-8,11-13,15-17H2,(H,25,30)/t18-,21-,23+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).