3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione

C20H22N2OS — CID 7911113

IUPAC3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2OS/c24-20-22(18-8-4-5-9-19(18)23-20)15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyOJQNNYYJWOHXPL-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.88
Rot. Bonds4

About 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione

3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione (PubChem CID 7911113) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
PubChem CID7911113
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2OS/c24-20-22(18-8-4-5-9-19(18)23-20)15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyOJQNNYYJWOHXPL-UHFFFAOYSA-N
XLogP4.88
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione (CID 7911113) is 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione is S=c1oc2ccccc2n1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The InChIKey is OJQNNYYJWOHXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c24-20-22(18-8-4-5-9-19(18)23-20)15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione has a molecular weight of 338.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 7911113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).