5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine

C26H21FN4S — CID 90094584

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3C)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H21FN4S/c1-16-10-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-31-24)12-21(14-30-26)29-13-20-4-3-9-28-17(20)2/h3-12,14-15,29H,13H2,1-2H3
InChIKeyANASILGQFJYMLR-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.79
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine (PubChem CID 90094584) has the molecular formula C26H21FN4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
PubChem CID90094584
Molecular FormulaC26H21FN4S
Molecular Weight440.55 g/mol
Exact Mass440.15
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3C)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H21FN4S/c1-16-10-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-31-24)12-21(14-30-26)29-13-20-4-3-9-28-17(20)2/h3-12,14-15,29H,13H2,1-2H3
InChIKeyANASILGQFJYMLR-UHFFFAOYSA-N
XLogP6.79
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.79
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-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine (CID 90094584) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3cccnc3C)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?
The InChIKey is ANASILGQFJYMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4S/c1-16-10-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-31-24)12-21(14-30-26)29-13-20-4-3-9-28-17(20)2/h3-12,14-15,29H,13H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine has a molecular weight of 440.55 g/mol, XLogP of 6.79, 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-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine is sourced from PubChem (CID 90094584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).