[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

C20H25N3O4S — CID 8783760

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14-13-28-20(26)23(14)12-18(24)27-15(2)19(25)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyKSPIAFBJSXWULX-OAHLLOKOSA-N
MW403.50 g/mol
LogP2.78
Rot. Bonds6

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 8783760) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID8783760
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14-13-28-20(26)23(14)12-18(24)27-15(2)19(25)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyKSPIAFBJSXWULX-OAHLLOKOSA-N
XLogP2.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.78
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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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30258304
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783762
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783746
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783747
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305686
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7781384
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261686
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18269553
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7649771
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305861

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 8783760) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is KSPIAFBJSXWULX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-13-28-20(26)23(14)12-18(24)27-15(2)19(25)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,21,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 403.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 8783760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).