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

C28H52N8S — CID 163180349

IUPAC1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
SMILESS=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCC(N2CCCN2)CC1
InChIInChI=1S/C28H52N8S/c37-28(32-24-5-7-25(8-6-24)36-12-3-11-31-36)30-19-26-18-22-9-13-35(26)21-23(22)20-33-14-16-34(17-15-33)27-4-1-2-10-29-27/h22-27,29,31H,1-21H2,(H2,30,32,37)/t22-,23+,24?,25?,26+,27?/m0/s1
InChIKeyGQMSBWKMCVHLFS-NSNFDVRYSA-N
MW532.85 g/mol
LogP1.40
Rot. Bonds7

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

1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea (PubChem CID 163180349) has the molecular formula C28H52N8S and a molecular weight of 532.85 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
PubChem CID163180349
Molecular FormulaC28H52N8S
Molecular Weight532.85 g/mol
Exact Mass532.40
IUPAC Name1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
SMILESS=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCC(N2CCCN2)CC1
InChIInChI=1S/C28H52N8S/c37-28(32-24-5-7-25(8-6-24)36-12-3-11-31-36)30-19-26-18-22-9-13-35(26)21-23(22)20-33-14-16-34(17-15-33)27-4-1-2-10-29-27/h22-27,29,31H,1-21H2,(H2,30,32,37)/t22-,23+,24?,25?,26+,27?/m0/s1
InChIKeyGQMSBWKMCVHLFS-NSNFDVRYSA-N
XLogP1.40
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.85
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea (CID 163180349) is 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea is S=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCC(N2CCCN2)CC1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?
The InChIKey is GQMSBWKMCVHLFS-NSNFDVRYSA-N. The full InChI is InChI=1S/C28H52N8S/c37-28(32-24-5-7-25(8-6-24)36-12-3-11-31-36)30-19-26-18-22-9-13-35(26)21-23(22)20-33-14-16-34(17-15-33)27-4-1-2-10-29-27/h22-27,29,31H,1-21H2,(H2,30,32,37)/t22-,23+,24?,25?,26+,27?/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?
1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea has a molecular weight of 532.85 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea is sourced from PubChem (CID 163180349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).