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

C19H27N5OS — CID 25388864

IUPAC1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C19H27N5OS/c1-3-20-19(25)21-11-14-9-13-6-7-24(14)12-15(13)17-10-16(22-23(17)2)18-5-4-8-26-18/h4-5,8,10,13-15H,3,6-7,9,11-12H2,1-2H3,(H2,20,21,25)/t13-,14+,15-/m0/s1
InChIKeyHSOOUSFIJNRRRO-ZNMIVQPWSA-N
MW373.53 g/mol
LogP2.65
Rot. Bonds5

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

1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25388864) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25388864
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C19H27N5OS/c1-3-20-19(25)21-11-14-9-13-6-7-24(14)12-15(13)17-10-16(22-23(17)2)18-5-4-8-26-18/h4-5,8,10,13-15H,3,6-7,9,11-12H2,1-2H3,(H2,20,21,25)/t13-,14+,15-/m0/s1
InChIKeyHSOOUSFIJNRRRO-ZNMIVQPWSA-N
XLogP2.65
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25388864) is 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C.
What is the InChIKey of 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is HSOOUSFIJNRRRO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-3-20-19(25)21-11-14-9-13-6-7-24(14)12-15(13)17-10-16(22-23(17)2)18-5-4-8-26-18/h4-5,8,10,13-15H,3,6-7,9,11-12H2,1-2H3,(H2,20,21,25)/t13-,14+,15-/m0/s1.
What are the key properties of 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 373.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25388864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).