N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine

C23H28N3OS+ — CID 7614940

IUPACN-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
SMILESc1ccc(C/N=c2\scc(-c3ccccc3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-8-20(9-4-1)18-24-23-26(13-7-12-25-14-16-27-17-15-25)22(19-28-23)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2/p+1/b24-23-
InChIKeyCGFXLJOQKFGAOK-VHXPQNKSSA-O
MW394.56 g/mol
LogP2.62
Rot. Bonds7

About N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine

N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine (PubChem CID 7614940) has the molecular formula C23H28N3OS+ and a molecular weight of 394.56 g/mol. Its IUPAC name is N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
PubChem CID7614940
Molecular FormulaC23H28N3OS+
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC NameN-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
SMILESc1ccc(C/N=c2\scc(-c3ccccc3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-8-20(9-4-1)18-24-23-26(13-7-12-25-14-16-27-17-15-25)22(19-28-23)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2/p+1/b24-23-
InChIKeyCGFXLJOQKFGAOK-VHXPQNKSSA-O
XLogP2.62
TPSA30.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine (CID 7614940) is N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine is c1ccc(C/N=c2\scc(-c3ccccc3)n2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is CGFXLJOQKFGAOK-VHXPQNKSSA-O. The full InChI is InChI=1S/C23H27N3OS/c1-3-8-20(9-4-1)18-24-23-26(13-7-12-25-14-16-27-17-15-25)22(19-28-23)21-10-5-2-6-11-21/h1-6,8-11,19H,7,12-18H2/p+1/b24-23-.
What are the key properties of N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine?
N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 394.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 7614940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).