[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

C22H23N3O3S — CID 55359013

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCC(OC(=O)Cc1csc(-c2ccccc2)n1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3O3S/c1-15(21(27)23-17-9-11-19(12-10-17)25(2)3)28-20(26)13-18-14-29-22(24-18)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,27)
InChIKeyUJHROPQSUYEIHH-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.99
Rot. Bonds7

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 55359013) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID55359013
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCC(OC(=O)Cc1csc(-c2ccccc2)n1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3O3S/c1-15(21(27)23-17-9-11-19(12-10-17)25(2)3)28-20(26)13-18-14-29-22(24-18)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,27)
InChIKeyUJHROPQSUYEIHH-UHFFFAOYSA-N
XLogP3.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307368
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309910
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358875
methyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913070
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130088
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46826748
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 51477019
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (CID 55359013) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate is CC(OC(=O)Cc1csc(-c2ccccc2)n1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is UJHROPQSUYEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15(21(27)23-17-9-11-19(12-10-17)25(2)3)28-20(26)13-18-14-29-22(24-18)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,27).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 409.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55359013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).