3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine

C20H17N3O2S2 — CID 53311485

IUPAC3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCc1nc2cc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)ccc2s1
InChIInChI=1S/C20H17N3O2S2/c1-12-23-18-10-14(5-8-19(18)26-12)17-9-15(11-22-20(17)21)13-3-6-16(7-4-13)27(2,24)25/h3-11H,1-2H3,(H2,21,22)
InChIKeyZJTXTUXHHBDBKQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.32
Rot. Bonds3

About 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine

3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 53311485) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID53311485
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCc1nc2cc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)ccc2s1
InChIInChI=1S/C20H17N3O2S2/c1-12-23-18-10-14(5-8-19(18)26-12)17-9-15(11-22-20(17)21)13-3-6-16(7-4-13)27(2,24)25/h3-11H,1-2H3,(H2,21,22)
InChIKeyZJTXTUXHHBDBKQ-UHFFFAOYSA-N
XLogP4.32
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-1,3-benzothiazol-2-amine
CID 5458748
Benzyl-{4-[2-(4-methanesulfonyl-phenyl)-4-m-tolyl-thiazol-5-yl]-pyridin-2-yl}-amine
CID 10142340
N-[4-[4-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10165183
4-(3-Methylphenyl)-5-(2-methyl-4-pyridyl)-2-(4-methylsulfonylphenyl)-1,3-thiazole
CID 10223922
4-[2-(4-Methanesulfonyl-phenyl)-4-m-tolyl-thiazol-5-yl]-pyridine
CID 11418329
3-(Benzo[d]thiazol-2-yl)-5-(4-(methylsulfonyl)phenyl)pyrazin-2-amine
CID 52937665
6-(Pyridin-4-yl)benzo[d]thiazol-2-amine
CID 53318615
6-Pyridin-3-yl-1,3-benzothiazol-2-amine
CID 72544842
6-[5-(Methylsulfonyl)-3-pyridinyl]-2-benzothiazolamine
CID 87562294
11,13-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 132254953
6-[(Pyridin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 8934594

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine (CID 53311485) is 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine is Cc1nc2cc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)ccc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is ZJTXTUXHHBDBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-12-23-18-10-14(5-8-19(18)26-12)17-9-15(11-22-20(17)21)13-3-6-16(7-4-13)27(2,24)25/h3-11H,1-2H3,(H2,21,22).
What are the key properties of 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 395.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 53311485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).