[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C22H19N3O4 — CID 8536923

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)CCCC1
InChIInChI=1S/C22H19N3O4/c23-14-22(10-4-5-11-22)24-19(26)13-28-21(27)16-8-9-18-17(12-16)20(29-25-18)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13H2,(H,24,26)
InChIKeyYLCJIUWMPOCTIQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.60
Rot. Bonds5

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8536923) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID8536923
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)CCCC1
InChIInChI=1S/C22H19N3O4/c23-14-22(10-4-5-11-22)24-19(26)13-28-21(27)16-8-9-18-17(12-16)20(29-25-18)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13H2,(H,24,26)
InChIKeyYLCJIUWMPOCTIQ-UHFFFAOYSA-N
XLogP3.60
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16572994
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 86776500
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8536923) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is N#CC1(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is YLCJIUWMPOCTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c23-14-22(10-4-5-11-22)24-19(26)13-28-21(27)16-8-9-18-17(12-16)20(29-25-18)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13H2,(H,24,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8536923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).