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

C27H38N4OS — CID 162796163

IUPAC1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H38N4OS/c33-27(29-18-26-7-4-14-32-26)28-17-25-16-23-10-13-31(25)20-24(23)19-30-11-8-22(9-12-30)15-21-5-2-1-3-6-21/h1-7,14,22-25H,8-13,15-20H2,(H2,28,29,33)/t23-,24+,25+/m0/s1
InChIKeyPOVPVQWNPXZJOP-ISJGIBHGSA-N
MW466.70 g/mol
LogP3.91
Rot. Bonds8

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

1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 162796163) has the molecular formula C27H38N4OS and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID162796163
Molecular FormulaC27H38N4OS
Molecular Weight466.70 g/mol
Exact Mass466.28
IUPAC Name1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H38N4OS/c33-27(29-18-26-7-4-14-32-26)28-17-25-16-23-10-13-31(25)20-24(23)19-30-11-8-22(9-12-30)15-21-5-2-1-3-6-21/h1-7,14,22-25H,8-13,15-20H2,(H2,28,29,33)/t23-,24+,25+/m0/s1
InChIKeyPOVPVQWNPXZJOP-ISJGIBHGSA-N
XLogP3.91
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579570
1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 163092860
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 40779773
1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796002
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-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579673
N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779692
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea (CID 162796163) is 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is POVPVQWNPXZJOP-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H38N4OS/c33-27(29-18-26-7-4-14-32-26)28-17-25-16-23-10-13-31(25)20-24(23)19-30-11-8-22(9-12-30)15-21-5-2-1-3-6-21/h1-7,14,22-25H,8-13,15-20H2,(H2,28,29,33)/t23-,24+,25+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea?
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 466.70 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 162796163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).