[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C22H18N4O4S — CID 24686150

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18N4O4S/c1-14(20(28)26-22-25-18(13-31-22)15-5-3-2-4-6-15)30-21(29)16-7-9-17(10-8-16)24-19(27)11-12-23/h2-10,13-14H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyGJDVJVXAIXTWKS-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.85
Rot. Bonds7

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 24686150) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID24686150
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18N4O4S/c1-14(20(28)26-22-25-18(13-31-22)15-5-3-2-4-6-15)30-21(29)16-7-9-17(10-8-16)24-19(27)11-12-23/h2-10,13-14H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyGJDVJVXAIXTWKS-UHFFFAOYSA-N
XLogP3.85
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 24686150) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is GJDVJVXAIXTWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14(20(28)26-22-25-18(13-31-22)15-5-3-2-4-6-15)30-21(29)16-7-9-17(10-8-16)24-19(27)11-12-23/h2-10,13-14H,11H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 434.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 24686150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).