[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate

C23H25N3O3S — CID 8533364

IUPAC[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C23H25N3O3S/c1-15-7-6-8-16(2)21(15)26(17(3)27)23-24-19(14-30-23)13-29-22(28)18-9-11-20(12-10-18)25(4)5/h6-12,14H,13H2,1-5H3
InChIKeySSBOTQYBXMQERA-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.87
Rot. Bonds6

About [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate

[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 8533364) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
PubChem CID8533364
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C23H25N3O3S/c1-15-7-6-8-16(2)21(15)26(17(3)27)23-24-19(14-30-23)13-29-22(28)18-9-11-20(12-10-18)25(4)5/h6-12,14H,13H2,1-5H3
InChIKeySSBOTQYBXMQERA-UHFFFAOYSA-N
XLogP4.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527095
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate (CID 8533364) is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate is CC(=O)N(c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1)c1c(C)cccc1C.
What is the InChIKey of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is SSBOTQYBXMQERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-7-6-8-16(2)21(15)26(17(3)27)23-24-19(14-30-23)13-29-22(28)18-9-11-20(12-10-18)25(4)5/h6-12,14H,13H2,1-5H3.
What are the key properties of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 8533364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).