1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

C22H41N5OS — CID 28991095

IUPAC1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1
InChIInChI=1S/C22H41N5OS/c1-18-2-6-26(7-3-18)16-20-17-27-8-4-19(20)14-21(27)15-24-22(29)23-5-9-25-10-12-28-13-11-25/h18-21H,2-17H2,1H3,(H2,23,24,29)/t19-,20-,21+/m0/s1
InChIKeyFKDRTEPRSZWARC-PCCBWWKXSA-N
MW423.67 g/mol
LogP1.23
Rot. Bonds7

About 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 28991095) has the molecular formula C22H41N5OS and a molecular weight of 423.67 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID28991095
Molecular FormulaC22H41N5OS
Molecular Weight423.67 g/mol
Exact Mass423.30
IUPAC Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1
InChIInChI=1S/C22H41N5OS/c1-18-2-6-26(7-3-18)16-20-17-27-8-4-19(20)14-21(27)15-24-22(29)23-5-9-25-10-12-28-13-11-25/h18-21H,2-17H2,1H3,(H2,23,24,29)/t19-,20-,21+/m0/s1
InChIKeyFKDRTEPRSZWARC-PCCBWWKXSA-N
XLogP1.23
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.67
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 28991095) is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is FKDRTEPRSZWARC-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H41N5OS/c1-18-2-6-26(7-3-18)16-20-17-27-8-4-19(20)14-21(27)15-24-22(29)23-5-9-25-10-12-28-13-11-25/h18-21H,2-17H2,1H3,(H2,23,24,29)/t19-,20-,21+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 423.67 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 28991095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).