1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C17H32N4OS — CID 25389449

IUPAC1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C17H32N4OS/c1-13(2)19-17(22)18-10-16-9-14-3-4-21(16)12-15(14)11-20-5-7-23-8-6-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyOBOZDKUHOSJXEH-HRCADAONSA-N
MW340.54 g/mol
LogP1.45
Rot. Bonds5

About 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389449) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389449
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C17H32N4OS/c1-13(2)19-17(22)18-10-16-9-14-3-4-21(16)12-15(14)11-20-5-7-23-8-6-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyOBOZDKUHOSJXEH-HRCADAONSA-N
XLogP1.45
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389449) is 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1.
What is the InChIKey of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is OBOZDKUHOSJXEH-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-13(2)19-17(22)18-10-16-9-14-3-4-21(16)12-15(14)11-20-5-7-23-8-6-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 340.54 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).