6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium

C20H23N2OS+ — CID 171354441

IUPAC6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(-c1ccc(N3CCCCC3)cc1)[n+]2C
InChIInChI=1S/C20H23N2OS/c1-21-18-11-10-17(23-2)14-19(18)24-20(21)15-6-8-16(9-7-15)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13H2,1-2H3/q+1
InChIKeyDCNWELWZBYQQKQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.39
Rot. Bonds3

About 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium

6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium (PubChem CID 171354441) has the molecular formula C20H23N2OS+ and a molecular weight of 339.48 g/mol. Its IUPAC name is 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium
PubChem CID171354441
Molecular FormulaC20H23N2OS+
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(-c1ccc(N3CCCCC3)cc1)[n+]2C
InChIInChI=1S/C20H23N2OS/c1-21-18-11-10-17(23-2)14-19(18)24-20(21)15-6-8-16(9-7-15)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13H2,1-2H3/q+1
InChIKeyDCNWELWZBYQQKQ-UHFFFAOYSA-N
XLogP4.39
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium (CID 171354441) is 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium is COc1ccc2c(c1)sc(-c1ccc(N3CCCCC3)cc1)[n+]2C.
What is the InChIKey of 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The InChIKey is DCNWELWZBYQQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2OS/c1-21-18-11-10-17(23-2)14-19(18)24-20(21)15-6-8-16(9-7-15)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13H2,1-2H3/q+1.
What are the key properties of 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium has a molecular weight of 339.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 171354441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).