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

C21H39N5OS — CID 25389352

IUPAC1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C21H39N5OS/c28-21(22-5-9-24-10-12-27-13-11-24)23-15-20-14-18-4-8-26(20)17-19(18)16-25-6-2-1-3-7-25/h18-20H,1-17H2,(H2,22,23,28)/t18-,19-,20+/m0/s1
InChIKeyMFVAYPPMSFIFPE-SLFFLAALSA-N
MW409.64 g/mol
LogP0.98
Rot. Bonds7

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

1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 25389352) has the molecular formula C21H39N5OS and a molecular weight of 409.64 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID25389352
Molecular FormulaC21H39N5OS
Molecular Weight409.64 g/mol
Exact Mass409.29
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C21H39N5OS/c28-21(22-5-9-24-10-12-27-13-11-24)23-15-20-14-18-4-8-26(20)17-19(18)16-25-6-2-1-3-7-25/h18-20H,1-17H2,(H2,22,23,28)/t18-,19-,20+/m0/s1
InChIKeyMFVAYPPMSFIFPE-SLFFLAALSA-N
XLogP0.98
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 50.98
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-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 25389352) is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is MFVAYPPMSFIFPE-SLFFLAALSA-N. The full InChI is InChI=1S/C21H39N5OS/c28-21(22-5-9-24-10-12-27-13-11-24)23-15-20-14-18-4-8-26(20)17-19(18)16-25-6-2-1-3-7-25/h18-20H,1-17H2,(H2,22,23,28)/t18-,19-,20+/m0/s1.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 409.64 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 25389352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).