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

C21H29N3O2S — CID 7422608

IUPAC1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)cc2C)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-15-6-7-19(16(2)14-15)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/b22-21-
InChIKeyZYJLYVNCGRXOIC-DQRAZIAOSA-N
MW387.55 g/mol
LogP3.63
Rot. Bonds6

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

1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 7422608) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
PubChem CID7422608
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)cc2C)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-15-6-7-19(16(2)14-15)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/b22-21-
InChIKeyZYJLYVNCGRXOIC-DQRAZIAOSA-N
XLogP3.63
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422632
1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7615021
1-[2-(4-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422610
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
CID 979840
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
CID 44789661
1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 45135180
1-(2,4-dimethylphenyl)-3-morpholin-4-ylpropan-1-one chloride
CID 45108470
6-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
CID 67560491
5-hydroxy-2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carbaldehyde
CID 4769907
4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (CID 7422608) is 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C)cc2C)n(CCCN2CCOCC2)c1C.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZYJLYVNCGRXOIC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-15-6-7-19(16(2)14-15)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/b22-21-.
What are the key properties of 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 387.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 7422608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).