1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone

C21H30N3O2S+ — CID 7614974

IUPAC1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)c(C)c2)n(CCC[NH+]2CCOCC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-15-6-7-19(14-16(15)2)22-21-24(17(3)20(27-21)18(4)25)9-5-8-23-10-12-26-13-11-23/h6-7,14H,5,8-13H2,1-4H3/p+1/b22-21-
InChIKeyGKTIFDASCYEFDS-DQRAZIAOSA-O
MW388.56 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone

1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 7614974) has the molecular formula C21H30N3O2S+ and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
PubChem CID7614974
Molecular FormulaC21H30N3O2S+
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC Name1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)c(C)c2)n(CCC[NH+]2CCOCC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-15-6-7-19(14-16(15)2)22-21-24(17(3)20(27-21)18(4)25)9-5-8-23-10-12-26-13-11-23/h6-7,14H,5,8-13H2,1-4H3/p+1/b22-21-
InChIKeyGKTIFDASCYEFDS-DQRAZIAOSA-O
XLogP2.22
TPSA48.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.22
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

1-[2-(4-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422610
1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422608
1-[3-(2-hydroxyethyl)-4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-5-yl]ethanone
CID 16955784
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
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-(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
1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68833067
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
CID 979840
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392880
1-[2-(4-chlorophenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392977
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (CID 7614974) is 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C)c(C)c2)n(CCC[NH+]2CCOCC2)c1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is GKTIFDASCYEFDS-DQRAZIAOSA-O. The full InChI is InChI=1S/C21H29N3O2S/c1-15-6-7-19(14-16(15)2)22-21-24(17(3)20(27-21)18(4)25)9-5-8-23-10-12-26-13-11-23/h6-7,14H,5,8-13H2,1-4H3/p+1/b22-21-.
What are the key properties of 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 388.56 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 7614974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).