[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C22H15N3O4S — CID 24531055

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H15N3O4S/c1-13(20(26)24-21-16(12-23)9-10-30-21)28-22(27)15-7-8-18-17(11-15)19(29-25-18)14-5-3-2-4-6-14/h2-11,13H,1H3,(H,24,26)
InChIKeyVZYHUSCXBDMGGT-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.61
Rot. Bonds5

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 24531055) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID24531055
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H15N3O4S/c1-13(20(26)24-21-16(12-23)9-10-30-21)28-22(27)15-7-8-18-17(11-15)19(29-25-18)14-5-3-2-4-6-14/h2-11,13H,1H3,(H,24,26)
InChIKeyVZYHUSCXBDMGGT-UHFFFAOYSA-N
XLogP4.61
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536971
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537006
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310117
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997284

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 24531055) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is CC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is VZYHUSCXBDMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-13(20(26)24-21-16(12-23)9-10-30-21)28-22(27)15-7-8-18-17(11-15)19(29-25-18)14-5-3-2-4-6-14/h2-11,13H,1H3,(H,24,26).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 24531055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).