2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole

C20H18FN3OS — CID 146253024

IUPAC2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cnc(C4C=NC(F)=CC4C)c(C)c3)sc2c1
InChIInChI=1S/C20H18FN3OS/c1-11-7-18(21)22-10-15(11)19-12(2)6-13(9-23-19)20-24-16-5-4-14(25-3)8-17(16)26-20/h4-11,15H,1-3H3
InChIKeyDVYRCGVVGLJIDG-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.29
Rot. Bonds3

About 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole

2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole (PubChem CID 146253024) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole
PubChem CID146253024
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cnc(C4C=NC(F)=CC4C)c(C)c3)sc2c1
InChIInChI=1S/C20H18FN3OS/c1-11-7-18(21)22-10-15(11)19-12(2)6-13(9-23-19)20-24-16-5-4-14(25-3)8-17(16)26-20/h4-11,15H,1-3H3
InChIKeyDVYRCGVVGLJIDG-UHFFFAOYSA-N
XLogP5.29
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole (CID 146253024) is 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3cnc(C4C=NC(F)=CC4C)c(C)c3)sc2c1.
What is the InChIKey of 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is DVYRCGVVGLJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-11-7-18(21)22-10-15(11)19-12(2)6-13(9-23-19)20-24-16-5-4-14(25-3)8-17(16)26-20/h4-11,15H,1-3H3.
What are the key properties of 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 367.45 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 146253024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).