5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole

C21H24N2OS — CID 56949199

IUPAC5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
SMILESCc1ccc2sc(C(OC3CCN(C)CC3)c3ccccc3)nc2c1
InChIInChI=1S/C21H24N2OS/c1-15-8-9-19-18(14-15)22-21(25-19)20(16-6-4-3-5-7-16)24-17-10-12-23(2)13-11-17/h3-9,14,17,20H,10-13H2,1-2H3
InChIKeyMPYQPJMYYUZQRH-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.80
Rot. Bonds4

About 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole

5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole (PubChem CID 56949199) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
PubChem CID56949199
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
SMILESCc1ccc2sc(C(OC3CCN(C)CC3)c3ccccc3)nc2c1
InChIInChI=1S/C21H24N2OS/c1-15-8-9-19-18(14-15)22-21(25-19)20(16-6-4-3-5-7-16)24-17-10-12-23(2)13-11-17/h3-9,14,17,20H,10-13H2,1-2H3
InChIKeyMPYQPJMYYUZQRH-UHFFFAOYSA-N
XLogP4.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole (CID 56949199) is 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole is Cc1ccc2sc(C(OC3CCN(C)CC3)c3ccccc3)nc2c1.
What is the InChIKey of 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The InChIKey is MPYQPJMYYUZQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-15-8-9-19-18(14-15)22-21(25-19)20(16-6-4-3-5-7-16)24-17-10-12-23(2)13-11-17/h3-9,14,17,20H,10-13H2,1-2H3.
What are the key properties of 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole has a molecular weight of 352.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 56949199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).