5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine

C25H19FN4S — CID 90094367

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3
InChIKeyAYBPBWBWQZKRRH-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.48
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine (PubChem CID 90094367) has the molecular formula C25H19FN4S and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
PubChem CID90094367
Molecular FormulaC25H19FN4S
Molecular Weight426.52 g/mol
Exact Mass426.13
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3
InChIKeyAYBPBWBWQZKRRH-UHFFFAOYSA-N
XLogP6.48
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine (CID 90094367) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The InChIKey is AYBPBWBWQZKRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine has a molecular weight of 426.52 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90094367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).