4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid

C23H22N4O5 — CID 91493916

IUPAC4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)O)CC4)cc3)oc12
InChIInChI=1S/C23H22N4O5/c1-14-10-15(12-24)11-19-21(14)32-22(26-19)16-2-4-17(5-3-16)25-20(28)13-31-18-6-8-27(9-7-18)23(29)30/h2-5,10-11,18H,6-9,13H2,1H3,(H,25,28)(H,29,30)
InChIKeyGNFPVRSZOXKUMR-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.77
Rot. Bonds5

About 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid

4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid (PubChem CID 91493916) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
PubChem CID91493916
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)O)CC4)cc3)oc12
InChIInChI=1S/C23H22N4O5/c1-14-10-15(12-24)11-19-21(14)32-22(26-19)16-2-4-17(5-3-16)25-20(28)13-31-18-6-8-27(9-7-18)23(29)30/h2-5,10-11,18H,6-9,13H2,1H3,(H,25,28)(H,29,30)
InChIKeyGNFPVRSZOXKUMR-UHFFFAOYSA-N
XLogP3.77
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid (CID 91493916) is 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)O)CC4)cc3)oc12.
What is the InChIKey of 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The InChIKey is GNFPVRSZOXKUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-10-15(12-24)11-19-21(14)32-22(26-19)16-2-4-17(5-3-16)25-20(28)13-31-18-6-8-27(9-7-18)23(29)30/h2-5,10-11,18H,6-9,13H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid?
4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91493916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).