1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C26H24ClN3O3 — CID 166631258

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)CC1
InChIInChI=1S/C26H24ClN3O3/c27-24-20(18-5-2-1-3-6-18)7-4-8-22(24)28-25-21-15-17(9-10-23(21)33-29-25)16-30-13-11-19(12-14-30)26(31)32/h1-10,15,19H,11-14,16H2,(H,28,29)(H,31,32)
InChIKeyXVKGEJLIQFTOAY-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.19
Rot. Bonds6

About 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 166631258) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID166631258
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)CC1
InChIInChI=1S/C26H24ClN3O3/c27-24-20(18-5-2-1-3-6-18)7-4-8-22(24)28-25-21-15-17(9-10-23(21)33-29-25)16-30-13-11-19(12-14-30)26(31)32/h1-10,15,19H,11-14,16H2,(H,28,29)(H,31,32)
InChIKeyXVKGEJLIQFTOAY-UHFFFAOYSA-N
XLogP6.19
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 166631258) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)CC1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is XVKGEJLIQFTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c27-24-20(18-5-2-1-3-6-18)7-4-8-22(24)28-25-21-15-17(9-10-23(21)33-29-25)16-30-13-11-19(12-14-30)26(31)32/h1-10,15,19H,11-14,16H2,(H,28,29)(H,31,32).
What are the key properties of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166631258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).