1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C22H36N6OS — CID 28991204

IUPAC1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H36N6OS/c1-29-13-7-24-22(30)25-15-20-14-18-5-8-28(20)17-19(18)16-26-9-11-27(12-10-26)21-4-2-3-6-23-21/h2-4,6,18-20H,5,7-17H2,1H3,(H2,24,25,30)/t18-,19-,20+/m0/s1
InChIKeyWCNXWMKRQJFTAE-SLFFLAALSA-N
MW432.64 g/mol
LogP1.02
Rot. Bonds8

About 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 28991204) has the molecular formula C22H36N6OS and a molecular weight of 432.64 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID28991204
Molecular FormulaC22H36N6OS
Molecular Weight432.64 g/mol
Exact Mass432.27
IUPAC Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H36N6OS/c1-29-13-7-24-22(30)25-15-20-14-18-5-8-28(20)17-19(18)16-26-9-11-27(12-10-26)21-4-2-3-6-23-21/h2-4,6,18-20H,5,7-17H2,1H3,(H2,24,25,30)/t18-,19-,20+/m0/s1
InChIKeyWCNXWMKRQJFTAE-SLFFLAALSA-N
XLogP1.02
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 28991204) is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is WCNXWMKRQJFTAE-SLFFLAALSA-N. The full InChI is InChI=1S/C22H36N6OS/c1-29-13-7-24-22(30)25-15-20-14-18-5-8-28(20)17-19(18)16-26-9-11-27(12-10-26)21-4-2-3-6-23-21/h2-4,6,18-20H,5,7-17H2,1H3,(H2,24,25,30)/t18-,19-,20+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 432.64 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 28991204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).