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

C20H27N3O2S — CID 7422615

IUPAC1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O2S/c1-15-5-7-18(8-6-15)21-20-23(16(2)19(26-20)17(3)24)10-4-9-22-11-13-25-14-12-22/h5-8H,4,9-14H2,1-3H3/b21-20-
InChIKeyABWCOUSUBKKFMJ-MRCUWXFGSA-N
MW373.52 g/mol
LogP3.32
Rot. Bonds6

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

1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 7422615) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
PubChem CID7422615
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O2S/c1-15-5-7-18(8-6-15)21-20-23(16(2)19(26-20)17(3)24)10-4-9-22-11-13-25-14-12-22/h5-8H,4,9-14H2,1-3H3/b21-20-
InChIKeyABWCOUSUBKKFMJ-MRCUWXFGSA-N
XLogP3.32
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (CID 7422615) is 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCCN2CCOCC2)c1C.
What is the InChIKey of 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is ABWCOUSUBKKFMJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-5-7-18(8-6-15)21-20-23(16(2)19(26-20)17(3)24)10-4-9-22-11-13-25-14-12-22/h5-8H,4,9-14H2,1-3H3/b21-20-.
What are the key properties of 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 373.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4-methylphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 7422615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).