tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate

C22H30FN6O6PS2 — CID 155244899

IUPACtert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
SMILESCPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)C/N=C(\N)N2CCOCC2)c(F)c1
InChIInChI=1S/C22H30FN6O6PS2/c1-22(2,3)35-20(31)18-19(37-13-26-18)29(36-4)38(32,33)14-5-6-16(15(23)11-14)27-17(30)12-25-21(24)28-7-9-34-10-8-28/h5-6,11,13,36H,7-10,12H2,1-4H3,(H2,24,25)(H,27,30)
InChIKeyUFRSCLZNWYRCAY-UHFFFAOYSA-N
MW588.62 g/mol
LogP2.24
Rot. Bonds8

About tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate (PubChem CID 155244899) has the molecular formula C22H30FN6O6PS2 and a molecular weight of 588.62 g/mol. Its IUPAC name is tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
PubChem CID155244899
Molecular FormulaC22H30FN6O6PS2
Molecular Weight588.62 g/mol
Exact Mass588.14
IUPAC Nametert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
SMILESCPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)C/N=C(\N)N2CCOCC2)c(F)c1
InChIInChI=1S/C22H30FN6O6PS2/c1-22(2,3)35-20(31)18-19(37-13-26-18)29(36-4)38(32,33)14-5-6-16(15(23)11-14)27-17(30)12-25-21(24)28-7-9-34-10-8-28/h5-6,11,13,36H,7-10,12H2,1-4H3,(H2,24,25)(H,27,30)
InChIKeyUFRSCLZNWYRCAY-UHFFFAOYSA-N
XLogP2.24
TPSA156.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
CID 155244915
tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422189
tert-butyl 2-[[amino(morpholin-4-yl)methylidene]amino]acetate;hydroiodide
CID 119146780
2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155245075
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435
tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 167638316
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111028395
tert-butyl N-[2-(2-fluoro-4-sulfamoylanilino)-2-oxoethyl]-N-methylcarbamate
CID 10808548
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3,3-dimethylbutanamide
CID 3602856
N'-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111100700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate (CID 155244899) is tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate is CPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)C/N=C(\N)N2CCOCC2)c(F)c1.
What is the InChIKey of tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is UFRSCLZNWYRCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN6O6PS2/c1-22(2,3)35-20(31)18-19(37-13-26-18)29(36-4)38(32,33)14-5-6-16(15(23)11-14)27-17(30)12-25-21(24)28-7-9-34-10-8-28/h5-6,11,13,36H,7-10,12H2,1-4H3,(H2,24,25)(H,27,30).
What are the key properties of tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 588.62 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155244899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).