2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole

C28H27N3O3 — CID 122196368

IUPAC2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1
InChIInChI=1S/C28H27N3O3/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2
InChIKeyLPQJKQOHGVKYSK-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.28
Rot. Bonds7

About 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole

2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 122196368) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID122196368
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1
InChIInChI=1S/C28H27N3O3/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2
InChIKeyLPQJKQOHGVKYSK-UHFFFAOYSA-N
XLogP6.28
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole (CID 122196368) is 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1.
What is the InChIKey of 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is LPQJKQOHGVKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2.
What are the key properties of 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole?
2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 453.54 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 122196368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).