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

C19H26N4O2S — CID 40779365

IUPAC2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C19H26N4O2S/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15-/m0/s1
InChIKeyHWLCLXYMQRDPMN-ZNMIVQPWSA-N
MW374.51 g/mol
LogP2.09
Rot. Bonds6

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

2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 40779365) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID40779365
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C19H26N4O2S/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15-/m0/s1
InChIKeyHWLCLXYMQRDPMN-ZNMIVQPWSA-N
XLogP2.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 40779365) is 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C.
What is the InChIKey of 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is HWLCLXYMQRDPMN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15-/m0/s1.
What are the key properties of 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 374.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 40779365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).