5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

C20H22N2OS — CID 67274972

IUPAC5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESCc1ccc(CC2CCN(c3ccc4scnc4c3O)CC2)cc1
InChIInChI=1S/C20H22N2OS/c1-14-2-4-15(5-3-14)12-16-8-10-22(11-9-16)17-6-7-18-19(20(17)23)21-13-24-18/h2-7,13,16,23H,8-12H2,1H3
InChIKeyLDEWEYUGYGUVOH-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.77
Rot. Bonds3

About 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 67274972) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID67274972
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESCc1ccc(CC2CCN(c3ccc4scnc4c3O)CC2)cc1
InChIInChI=1S/C20H22N2OS/c1-14-2-4-15(5-3-14)12-16-8-10-22(11-9-16)17-6-7-18-19(20(17)23)21-13-24-18/h2-7,13,16,23H,8-12H2,1H3
InChIKeyLDEWEYUGYGUVOH-UHFFFAOYSA-N
XLogP4.77
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 67274972) is 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is Cc1ccc(CC2CCN(c3ccc4scnc4c3O)CC2)cc1.
What is the InChIKey of 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is LDEWEYUGYGUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14-2-4-15(5-3-14)12-16-8-10-22(11-9-16)17-6-7-18-19(20(17)23)21-13-24-18/h2-7,13,16,23H,8-12H2,1H3.
What are the key properties of 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 338.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 67274972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).