2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol

C24H29N3O2 — CID 90681206

IUPAC2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol
SMILESOc1ccc2oc(-c3ccccc3)nc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H29N3O2/c28-21-9-10-22-23(25-24(29-22)18-7-3-1-4-8-18)20(21)17-26-15-11-19(12-16-26)27-13-5-2-6-14-27/h1,3-4,7-10,19,28H,2,5-6,11-17H2
InChIKeySJWRPQYEAMMPQG-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.65
Rot. Bonds4

About 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol

2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol (PubChem CID 90681206) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol
PubChem CID90681206
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol
SMILESOc1ccc2oc(-c3ccccc3)nc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H29N3O2/c28-21-9-10-22-23(25-24(29-22)18-7-3-1-4-8-18)20(21)17-26-15-11-19(12-16-26)27-13-5-2-6-14-27/h1,3-4,7-10,19,28H,2,5-6,11-17H2
InChIKeySJWRPQYEAMMPQG-UHFFFAOYSA-N
XLogP4.65
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol?
The IUPAC name of 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol (CID 90681206) is 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol.
What is the SMILES notation for 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol?
The canonical SMILES for 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol is Oc1ccc2oc(-c3ccccc3)nc2c1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol?
The InChIKey is SJWRPQYEAMMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-21-9-10-22-23(25-24(29-22)18-7-3-1-4-8-18)20(21)17-26-15-11-19(12-16-26)27-13-5-2-6-14-27/h1,3-4,7-10,19,28H,2,5-6,11-17H2.
What are the key properties of 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol?
2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol has a molecular weight of 391.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-benzoxazol-5-ol is sourced from PubChem (CID 90681206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).