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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Related Compounds

2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
2-[(2,6-difluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 159864717
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66835747
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
CID 56947871
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
CID 123186687
2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 160729828
2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67512299
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
CID 118862490

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).