N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H30N6O2S — CID 73148768

IUPACN-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)
InChIKeyGGVUMNRVZYUWIY-UHFFFAOYSA-N
MW442.59 g/mol
LogP1.53
Rot. Bonds9

About N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73148768) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73148768
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)
InChIKeyGGVUMNRVZYUWIY-UHFFFAOYSA-N
XLogP1.53
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942395
6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714212
(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
CID 44716223
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162928911
(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797178
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942131
6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73130602

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73148768) is N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(=O)NCCNC(=O)C1CN2CCC1CC2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is GGVUMNRVZYUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30).
What are the key properties of N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73148768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).