[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C21H23N5O4S — CID 55995616

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N5O4S/c1-14(30-21(28)18-13-31-20(24-18)15-11-22-25(2)12-15)19(27)23-16-3-5-17(6-4-16)26-7-9-29-10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,23,27)
InChIKeyIVRNHXWLTSRQCP-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.56
Rot. Bonds6

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55995616) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55995616
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N5O4S/c1-14(30-21(28)18-13-31-20(24-18)15-11-22-25(2)12-15)19(27)23-16-3-5-17(6-4-16)26-7-9-29-10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,23,27)
InChIKeyIVRNHXWLTSRQCP-UHFFFAOYSA-N
XLogP2.56
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55996000
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7259407
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259049
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate
CID 4789533
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827242
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 7779372
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55995616) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is IVRNHXWLTSRQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14(30-21(28)18-13-31-20(24-18)15-11-22-25(2)12-15)19(27)23-16-3-5-17(6-4-16)26-7-9-29-10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,23,27).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55995616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).