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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Related Compounds

3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
CID 23883181
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
cis-(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-amine
CID 131851979
4-benzyl-1-methoxypiperidine
CID 146666995
4-benzyl-1-(3,4-dihydro-2H-chromen-3-ylmethyl)piperidine;hydrochloride
CID 11152526
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one
CID 57170455

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).