1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

C22H30N4OS — CID 25388796

IUPAC1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccsc1
InChIInChI=1S/C22H30N4OS/c1-25(13-17-5-3-2-4-6-17)14-19-15-26-9-7-18(19)11-21(26)12-23-22(27)24-20-8-10-28-16-20/h2-6,8,10,16,18-19,21H,7,9,11-15H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1
InChIKeyRTBHLJKQSWRYRT-IRFCIJBXSA-N
MW398.58 g/mol
LogP3.71
Rot. Bonds7

About 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 25388796) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
PubChem CID25388796
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccsc1
InChIInChI=1S/C22H30N4OS/c1-25(13-17-5-3-2-4-6-17)14-19-15-26-9-7-18(19)11-21(26)12-23-22(27)24-20-8-10-28-16-20/h2-6,8,10,16,18-19,21H,7,9,11-15H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1
InChIKeyRTBHLJKQSWRYRT-IRFCIJBXSA-N
XLogP3.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (CID 25388796) is 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccsc1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The InChIKey is RTBHLJKQSWRYRT-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-25(13-17-5-3-2-4-6-17)14-19-15-26-9-7-18(19)11-21(26)12-23-22(27)24-20-8-10-28-16-20/h2-6,8,10,16,18-19,21H,7,9,11-15H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 398.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 25388796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).