N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine

C21H25N3OS — CID 89129493

IUPACN-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine
SMILESC=C=C(Nc1ncsc1-c1ccccc1C)OCC1CN2CCC1CC2
InChIInChI=1S/C21H25N3OS/c1-3-19(25-13-17-12-24-10-8-16(17)9-11-24)23-21-20(26-14-22-21)18-7-5-4-6-15(18)2/h4-7,14,16-17,23H,1,8-13H2,2H3
InChIKeyLQAOIDPWOVROGM-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.52
Rot. Bonds6

About N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine

N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine (PubChem CID 89129493) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine
PubChem CID89129493
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine
SMILESC=C=C(Nc1ncsc1-c1ccccc1C)OCC1CN2CCC1CC2
InChIInChI=1S/C21H25N3OS/c1-3-19(25-13-17-12-24-10-8-16(17)9-11-24)23-21-20(26-14-22-21)18-7-5-4-6-15(18)2/h4-7,14,16-17,23H,1,8-13H2,2H3
InChIKeyLQAOIDPWOVROGM-UHFFFAOYSA-N
XLogP4.52
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine?
The IUPAC name of N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine (CID 89129493) is N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine.
What is the SMILES notation for N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine?
The canonical SMILES for N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine is C=C=C(Nc1ncsc1-c1ccccc1C)OCC1CN2CCC1CC2.
What is the InChIKey of N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine?
The InChIKey is LQAOIDPWOVROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-19(25-13-17-12-24-10-8-16(17)9-11-24)23-21-20(26-14-22-21)18-7-5-4-6-15(18)2/h4-7,14,16-17,23H,1,8-13H2,2H3.
What are the key properties of N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine?
N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine has a molecular weight of 367.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)propa-1,2-dienyl]-5-(2-methylphenyl)-1,3-thiazol-4-amine is sourced from PubChem (CID 89129493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).