4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide

C26H18FN3OS — CID 90094299

IUPAC4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide
SMILESCc1cc(-c2ncc(-c3ccc(C(N)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H18FN3OS/c1-15-10-19(6-8-22(15)27)25-21(18-7-9-23-24(12-18)32-14-30-23)11-20(13-29-25)16-2-4-17(5-3-16)26(28)31/h2-14H,1H3,(H2,28,31)
InChIKeyFSNCLANQXAHCTO-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.24
Rot. Bonds4

About 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide

4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide (PubChem CID 90094299) has the molecular formula C26H18FN3OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide
PubChem CID90094299
Molecular FormulaC26H18FN3OS
Molecular Weight439.52 g/mol
Exact Mass439.12
IUPAC Name4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide
SMILESCc1cc(-c2ncc(-c3ccc(C(N)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H18FN3OS/c1-15-10-19(6-8-22(15)27)25-21(18-7-9-23-24(12-18)32-14-30-23)11-20(13-29-25)16-2-4-17(5-3-16)26(28)31/h2-14H,1H3,(H2,28,31)
InChIKeyFSNCLANQXAHCTO-UHFFFAOYSA-N
XLogP6.24
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide?
The IUPAC name of 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide (CID 90094299) is 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide is Cc1cc(-c2ncc(-c3ccc(C(N)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide?
The InChIKey is FSNCLANQXAHCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3OS/c1-15-10-19(6-8-22(15)27)25-21(18-7-9-23-24(12-18)32-14-30-23)11-20(13-29-25)16-2-4-17(5-3-16)26(28)31/h2-14H,1H3,(H2,28,31).
What are the key properties of 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide?
4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 90094299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).