5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine

C25H22FN5S — CID 90096030

IUPAC5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine
SMILESCCc1ncc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)[nH]1
InChIInChI=1S/C25H22FN5S/c1-3-24-28-13-19(31-24)12-27-18-10-20(16-5-7-22-23(9-16)32-14-30-22)25(29-11-18)17-4-6-21(26)15(2)8-17/h4-11,13-14,27H,3,12H2,1-2H3,(H,28,31)
InChIKeyJYRRUPHICUBLNV-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.37
Rot. Bonds6

About 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine (PubChem CID 90096030) has the molecular formula C25H22FN5S and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine
PubChem CID90096030
Molecular FormulaC25H22FN5S
Molecular Weight443.55 g/mol
Exact Mass443.16
IUPAC Name5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine
SMILESCCc1ncc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)[nH]1
InChIInChI=1S/C25H22FN5S/c1-3-24-28-13-19(31-24)12-27-18-10-20(16-5-7-22-23(9-16)32-14-30-22)25(29-11-18)17-4-6-21(26)15(2)8-17/h4-11,13-14,27H,3,12H2,1-2H3,(H,28,31)
InChIKeyJYRRUPHICUBLNV-UHFFFAOYSA-N
XLogP6.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine (CID 90096030) is 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine is CCc1ncc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)[nH]1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine?
The InChIKey is JYRRUPHICUBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5S/c1-3-24-28-13-19(31-24)12-27-18-10-20(16-5-7-22-23(9-16)32-14-30-22)25(29-11-18)17-4-6-21(26)15(2)8-17/h4-11,13-14,27H,3,12H2,1-2H3,(H,28,31).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine has a molecular weight of 443.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-(4-fluoro-3-methylphenyl)pyridin-3-amine is sourced from PubChem (CID 90096030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).