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

C23H18FN5S — CID 90095149

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc[nH]3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C23H18FN5S/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-29-21)8-17(10-27-23)26-11-18-9-25-12-28-18/h2-10,12-13,26H,11H2,1H3,(H,25,28)
InChIKeyMZCFYQUMKVLWFO-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.81
Rot. Bonds5

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine (PubChem CID 90095149) has the molecular formula C23H18FN5S and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
PubChem CID90095149
Molecular FormulaC23H18FN5S
Molecular Weight415.50 g/mol
Exact Mass415.13
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc[nH]3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C23H18FN5S/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-29-21)8-17(10-27-23)26-11-18-9-25-12-28-18/h2-10,12-13,26H,11H2,1H3,(H,25,28)
InChIKeyMZCFYQUMKVLWFO-UHFFFAOYSA-N
XLogP5.81
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.81
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)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine (CID 90095149) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3cnc[nH]3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The InChIKey is MZCFYQUMKVLWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5S/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-29-21)8-17(10-27-23)26-11-18-9-25-12-28-18/h2-10,12-13,26H,11H2,1H3,(H,25,28).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine has a molecular weight of 415.50 g/mol, XLogP of 5.81, 5 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)-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90095149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).