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

C23H17FN4S2 — CID 90094651

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cncs3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C23H17FN4S2/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-28-21)8-17(9-27-23)26-11-18-10-25-12-29-18/h2-10,12-13,26H,11H2,1H3
InChIKeyPCUDSUIBIFWPIV-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.54
Rot. Bonds5

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine (PubChem CID 90094651) has the molecular formula C23H17FN4S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine
PubChem CID90094651
Molecular FormulaC23H17FN4S2
Molecular Weight432.55 g/mol
Exact Mass432.09
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cncs3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C23H17FN4S2/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-28-21)8-17(9-27-23)26-11-18-10-25-12-29-18/h2-10,12-13,26H,11H2,1H3
InChIKeyPCUDSUIBIFWPIV-UHFFFAOYSA-N
XLogP6.54
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1,3-thiazol-5-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine (CID 90094651) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3cncs3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine?
The InChIKey is PCUDSUIBIFWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4S2/c1-14-6-16(2-4-20(14)24)23-19(15-3-5-21-22(7-15)30-13-28-21)8-17(9-27-23)26-11-18-10-25-12-29-18/h2-10,12-13,26H,11H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine has a molecular weight of 432.55 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90094651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).