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

C24H30N3O2S+ — CID 7614944

IUPACN-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1cccc(-c2cs/c(=N\Cc3ccccc3)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H29N3O2S/c1-28-22-10-5-9-21(17-22)23-19-30-24(25-18-20-7-3-2-4-8-20)27(23)12-6-11-26-13-15-29-16-14-26/h2-5,7-10,17,19H,6,11-16,18H2,1H3/p+1/b25-24-
InChIKeyQYQYWQUHFDFPCZ-IZHYLOQSSA-O
MW424.59 g/mol
LogP2.63
Rot. Bonds8

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

N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 7614944) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
PubChem CID7614944
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC NameN-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1cccc(-c2cs/c(=N\Cc3ccccc3)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H29N3O2S/c1-28-22-10-5-9-21(17-22)23-19-30-24(25-18-20-7-3-2-4-8-20)27(23)12-6-11-26-13-15-29-16-14-26/h2-5,7-10,17,19H,6,11-16,18H2,1H3/p+1/b25-24-
InChIKeyQYQYWQUHFDFPCZ-IZHYLOQSSA-O
XLogP2.63
TPSA40.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.63
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-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614940
4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614918
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614899
ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7615008
4-(3-methoxyphenyl)-N-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 138392716
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 7614906
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (CID 7614944) is N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is COc1cccc(-c2cs/c(=N\Cc3ccccc3)n2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is QYQYWQUHFDFPCZ-IZHYLOQSSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-28-22-10-5-9-21(17-22)23-19-30-24(25-18-20-7-3-2-4-8-20)27(23)12-6-11-26-13-15-29-16-14-26/h2-5,7-10,17,19H,6,11-16,18H2,1H3/p+1/b25-24-.
What are the key properties of N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 424.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 7614944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).