1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

C24H34N6S — CID 163017246

IUPAC1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
SMILESS=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H34N6S/c31-24(27-21-5-7-22(8-6-21)30-13-4-10-26-30)25-16-23-15-19-9-14-29(23)18-20(19)17-28-11-2-1-3-12-28/h4-8,10,13,19-20,23H,1-3,9,11-12,14-18H2,(H2,25,27,31)/t19-,20+,23+/m1/s1
InChIKeyHREQQNHAYRZBRL-QTEQDKRBSA-N
MW438.65 g/mol
LogP3.36
Rot. Bonds6

About 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (PubChem CID 163017246) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
PubChem CID163017246
Molecular FormulaC24H34N6S
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
SMILESS=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H34N6S/c31-24(27-21-5-7-22(8-6-21)30-13-4-10-26-30)25-16-23-15-19-9-14-29(23)18-20(19)17-28-11-2-1-3-12-28/h4-8,10,13,19-20,23H,1-3,9,11-12,14-18H2,(H2,25,27,31)/t19-,20+,23+/m1/s1
InChIKeyHREQQNHAYRZBRL-QTEQDKRBSA-N
XLogP3.36
TPSA48.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide
CID 75061407
1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 162795957
1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74736060
1-[[(2R,4S,5S)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 40780240
1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 74736399
1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163163231
1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74736003
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188
1-(4-acetylphenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736342

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?
The IUPAC name of 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (CID 163017246) is 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.
What is the SMILES notation for 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?
The canonical SMILES for 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is S=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?
The InChIKey is HREQQNHAYRZBRL-QTEQDKRBSA-N. The full InChI is InChI=1S/C24H34N6S/c31-24(27-21-5-7-22(8-6-21)30-13-4-10-26-30)25-16-23-15-19-9-14-29(23)18-20(19)17-28-11-2-1-3-12-28/h4-8,10,13,19-20,23H,1-3,9,11-12,14-18H2,(H2,25,27,31)/t19-,20+,23+/m1/s1.
What are the key properties of 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?
1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea has a molecular weight of 438.65 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is sourced from PubChem (CID 163017246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).