[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate

C24H28N4O3S — CID 162795883

IUPAC[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3cccs3)nn2C)cc1
InChIInChI=1S/C24H28N4O3S/c1-27-22(13-21(26-27)23-4-3-11-32-23)20-14-28-10-9-16(20)12-18(28)15-31-24(29)25-17-5-7-19(30-2)8-6-17/h3-8,11,13,16,18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,18+,20+/m0/s1
InChIKeyINMZXTBXIMALJF-ILZDJORESA-N
MW452.58 g/mol
LogP4.58
Rot. Bonds6

About [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate

[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate (PubChem CID 162795883) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
PubChem CID162795883
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3cccs3)nn2C)cc1
InChIInChI=1S/C24H28N4O3S/c1-27-22(13-21(26-27)23-4-3-11-32-23)20-14-28-10-9-16(20)12-18(28)15-31-24(29)25-17-5-7-19(30-2)8-6-17/h3-8,11,13,16,18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,18+,20+/m0/s1
InChIKeyINMZXTBXIMALJF-ILZDJORESA-N
XLogP4.58
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate with MolForge

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Related Compounds

[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
N-[4-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 163005716
[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 74735621
1-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 163094630
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735593

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate (CID 162795883) is [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3cccs3)nn2C)cc1.
What is the InChIKey of [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate?
The InChIKey is INMZXTBXIMALJF-ILZDJORESA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-27-22(13-21(26-27)23-4-3-11-32-23)20-14-28-10-9-16(20)12-18(28)15-31-24(29)25-17-5-7-19(30-2)8-6-17/h3-8,11,13,16,18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,18+,20+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate?
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate has a molecular weight of 452.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 162795883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).