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

C24H17FN4S — CID 90094888

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
SMILESCc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C24H17FN4S/c1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h2-14H,1H3,(H,26,29)
InChIKeyLMCPRHLDAONVTI-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.61
Rot. Bonds4

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine (PubChem CID 90094888) has the molecular formula C24H17FN4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
PubChem CID90094888
Molecular FormulaC24H17FN4S
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
SMILESCc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C24H17FN4S/c1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h2-14H,1H3,(H,26,29)
InChIKeyLMCPRHLDAONVTI-UHFFFAOYSA-N
XLogP6.61
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.61
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-4-ylpyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine (CID 90094888) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine is Cc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
The InChIKey is LMCPRHLDAONVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4S/c1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h2-14H,1H3,(H,26,29).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine has a molecular weight of 412.49 g/mol, XLogP of 6.61, 4 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-4-ylpyridin-3-amine is sourced from PubChem (CID 90094888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).