4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine

C25H30FN5S — CID 150420372

IUPAC4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCN(c1nc2c(F)cc(-c3ccc4nn(C)cc4c3)cc2s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H30FN5S/c1-24(2)12-18(13-25(3,4)29-24)31(6)23-27-22-19(26)10-16(11-21(22)32-23)15-7-8-20-17(9-15)14-30(5)28-20/h7-11,14,18,29H,12-13H2,1-6H3
InChIKeyHHQNIDMNYIUHFZ-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.73
Rot. Bonds3

About 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine

4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 150420372) has the molecular formula C25H30FN5S and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
PubChem CID150420372
Molecular FormulaC25H30FN5S
Molecular Weight451.62 g/mol
Exact Mass451.22
IUPAC Name4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCN(c1nc2c(F)cc(-c3ccc4nn(C)cc4c3)cc2s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H30FN5S/c1-24(2)12-18(13-25(3,4)29-24)31(6)23-27-22-19(26)10-16(11-21(22)32-23)15-7-8-20-17(9-15)14-30(5)28-20/h7-11,14,18,29H,12-13H2,1-6H3
InChIKeyHHQNIDMNYIUHFZ-UHFFFAOYSA-N
XLogP5.73
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine (CID 150420372) is 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine is CN(c1nc2c(F)cc(-c3ccc4nn(C)cc4c3)cc2s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HHQNIDMNYIUHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5S/c1-24(2)12-18(13-25(3,4)29-24)31(6)23-27-22-19(26)10-16(11-21(22)32-23)15-7-8-20-17(9-15)14-30(5)28-20/h7-11,14,18,29H,12-13H2,1-6H3.
What are the key properties of 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 451.62 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 150420372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).