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

C17H21N3O4S — CID 25162829

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-11-10-25-17(23)20(11)9-15(21)24-12(2)16(22)18-13-5-7-14(8-6-13)19(3)4/h5-8,10,12H,9H2,1-4H3,(H,18,22)
InChIKeyAZSDACFQKNOMQH-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.85
Rot. Bonds6

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

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 25162829) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID25162829
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-11-10-25-17(23)20(11)9-15(21)24-12(2)16(22)18-13-5-7-14(8-6-13)19(3)4/h5-8,10,12H,9H2,1-4H3,(H,18,22)
InChIKeyAZSDACFQKNOMQH-UHFFFAOYSA-N
XLogP1.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 25162829) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is AZSDACFQKNOMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11-10-25-17(23)20(11)9-15(21)24-12(2)16(22)18-13-5-7-14(8-6-13)19(3)4/h5-8,10,12H,9H2,1-4H3,(H,18,22).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 363.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 25162829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).