N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C22H28N3OS2+ — CID 7614906

IUPACN-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3cccs3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H27N3OS2/c1-2-18-6-8-19(9-7-18)23-22-25(11-4-10-24-12-14-26-15-13-24)20(17-28-22)21-5-3-16-27-21/h3,5-9,16-17H,2,4,10-15H2,1H3/p+1/b23-22-
InChIKeyKIIZWDLPZLBMLP-FCQUAONHSA-O
MW414.62 g/mol
LogP3.38
Rot. Bonds7

About N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 7614906) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID7614906
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC NameN-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3cccs3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H27N3OS2/c1-2-18-6-8-19(9-7-18)23-22-25(11-4-10-24-12-14-26-15-13-24)20(17-28-22)21-5-3-16-27-21/h3,5-9,16-17H,2,4,10-15H2,1H3/p+1/b23-22-
InChIKeyKIIZWDLPZLBMLP-FCQUAONHSA-O
XLogP3.38
TPSA30.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23875611
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614899
4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614918
3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23762274
N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614940
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930
4-(4-chlorophenyl)-N-(4-ethylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 138392799
3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23740492
N-(3,4-dichlorophenyl)-3-(2-methoxyethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23911708
ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7615008
N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614944

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 7614906) is N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is CCc1ccc(/N=c2\scc(-c3cccs3)n2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is KIIZWDLPZLBMLP-FCQUAONHSA-O. The full InChI is InChI=1S/C22H27N3OS2/c1-2-18-6-8-19(9-7-18)23-22-25(11-4-10-24-12-14-26-15-13-24)20(17-28-22)21-5-3-16-27-21/h3,5-9,16-17H,2,4,10-15H2,1H3/p+1/b23-22-.
What are the key properties of N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 414.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 7614906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).