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

C23H26N4O2S — CID 40780076

IUPAC[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-26-21(13-20(25-26)22-8-5-11-30-22)19-14-27-10-9-16(19)12-18(27)15-29-23(28)24-17-6-3-2-4-7-17/h2-8,11,13,16,18-19H,9-10,12,14-15H2,1H3,(H,24,28)/t16-,18+,19-/m0/s1
InChIKeyYPXAUQTVOZZFGF-UHOSZYNNSA-N
MW422.55 g/mol
LogP4.58
Rot. Bonds5

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

[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (PubChem CID 40780076) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
PubChem CID40780076
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-26-21(13-20(25-26)22-8-5-11-30-22)19-14-27-10-9-16(19)12-18(27)15-29-23(28)24-17-6-3-2-4-7-17/h2-8,11,13,16,18-19H,9-10,12,14-15H2,1H3,(H,24,28)/t16-,18+,19-/m0/s1
InChIKeyYPXAUQTVOZZFGF-UHOSZYNNSA-N
XLogP4.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (CID 40780076) is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The InChIKey is YPXAUQTVOZZFGF-UHOSZYNNSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26-21(13-20(25-26)22-8-5-11-30-22)19-14-27-10-9-16(19)12-18(27)15-29-23(28)24-17-6-3-2-4-7-17/h2-8,11,13,16,18-19H,9-10,12,14-15H2,1H3,(H,24,28)/t16-,18+,19-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate has a molecular weight of 422.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 40780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).