[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate

C22H21N5O6S — CID 16962105

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(N2CCOCC2)nc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H21N5O6S/c1-14(33-21(29)16-5-6-19(23-12-16)26-7-9-32-10-8-26)20(28)25-22-24-18(13-34-22)15-3-2-4-17(11-15)27(30)31/h2-6,11-14H,7-10H2,1H3,(H,24,25,28)
InChIKeyBANDSNHVXSWFHJ-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.13
Rot. Bonds7

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 16962105) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
PubChem CID16962105
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(N2CCOCC2)nc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H21N5O6S/c1-14(33-21(29)16-5-6-19(23-12-16)26-7-9-32-10-8-26)20(28)25-22-24-18(13-34-22)15-3-2-4-17(11-15)27(30)31/h2-6,11-14H,7-10H2,1H3,(H,24,25,28)
InChIKeyBANDSNHVXSWFHJ-UHFFFAOYSA-N
XLogP3.13
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565
4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 17110860
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 55318802
methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 55323505
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 42982418
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759589

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate (CID 16962105) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate is CC(OC(=O)c1ccc(N2CCOCC2)nc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate?
The InChIKey is BANDSNHVXSWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-14(33-21(29)16-5-6-19(23-12-16)26-7-9-32-10-8-26)20(28)25-22-24-18(13-34-22)15-3-2-4-17(11-15)27(30)31/h2-6,11-14H,7-10H2,1H3,(H,24,25,28).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 483.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 16962105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).