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

C26H24ClN3O3 — CID 166633537

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C26H24ClN3O3/c27-24-19(18-7-2-1-3-8-18)9-6-10-21(24)28-25-20-15-17(12-13-23(20)33-29-25)16-30-14-5-4-11-22(30)26(31)32/h1-3,6-10,12-13,15,22H,4-5,11,14,16H2,(H,28,29)(H,31,32)
InChIKeyRNWIWFMNHHHTTJ-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.33
Rot. Bonds6

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

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 166633537) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID166633537
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C26H24ClN3O3/c27-24-19(18-7-2-1-3-8-18)9-6-10-21(24)28-25-20-15-17(12-13-23(20)33-29-25)16-30-14-5-4-11-22(30)26(31)32/h1-3,6-10,12-13,15,22H,4-5,11,14,16H2,(H,28,29)(H,31,32)
InChIKeyRNWIWFMNHHHTTJ-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
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-2-carboxylic acid?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 166633537) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is RNWIWFMNHHHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c27-24-19(18-7-2-1-3-8-18)9-6-10-21(24)28-25-20-15-17(12-13-23(20)33-29-25)16-30-14-5-4-11-22(30)26(31)32/h1-3,6-10,12-13,15,22H,4-5,11,14,16H2,(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-2-carboxylic acid?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 6.33, 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-2-carboxylic acid is sourced from PubChem (CID 166633537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).