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

C25H19FN4S — CID 90094367

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3
InChIKeyAYBPBWBWQZKRRH-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.48
Rot. Bonds5

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine (PubChem CID 90094367) has the molecular formula C25H19FN4S and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
PubChem CID90094367
Molecular FormulaC25H19FN4S
Molecular Weight426.52 g/mol
Exact Mass426.13
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3
InChIKeyAYBPBWBWQZKRRH-UHFFFAOYSA-N
XLogP6.48
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
CID 71292342
US11608337, Example 14
CID 132085819
N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine
CID 142338394
US11168093, Example 120a
CID 149061686
2-(2,6-Difluorophenyl)-4-(4-piperazin-1-ylquinolin-6-yl)-1,3-thiazole
CID 118720253
(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313965
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70977110
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 70977756
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978084
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123311744
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024431
US10660877, Example 688
CID 134329659

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine (CID 90094367) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The InChIKey is AYBPBWBWQZKRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4S/c1-16-9-19(4-6-22(16)26)25-21(18-5-7-23-24(10-18)31-15-30-23)11-20(14-29-25)28-13-17-3-2-8-27-12-17/h2-12,14-15,28H,13H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine has a molecular weight of 426.52 g/mol, XLogP of 6.48, 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-(pyridin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90094367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).