4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide

C22H20N4O3S2 — CID 110162755

IUPAC4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1NCc1cccnc1
InChIInChI=1S/C22H20N4O3S2/c1-14-5-6-16(10-19(14)24-13-15-4-3-9-23-12-15)21(27)26-22-25-18-8-7-17(31(2,28)29)11-20(18)30-22/h3-12,24H,13H2,1-2H3,(H,25,26,27)
InChIKeyOASHYXXBWAACJG-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.27
Rot. Bonds6

About 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide (PubChem CID 110162755) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide
PubChem CID110162755
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1NCc1cccnc1
InChIInChI=1S/C22H20N4O3S2/c1-14-5-6-16(10-19(14)24-13-15-4-3-9-23-12-15)21(27)26-22-25-18-8-7-17(31(2,28)29)11-20(18)30-22/h3-12,24H,13H2,1-2H3,(H,25,26,27)
InChIKeyOASHYXXBWAACJG-UHFFFAOYSA-N
XLogP4.27
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 155988764
N-[6-(ethylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 1188159
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
CID 110827391
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide?
The IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide (CID 110162755) is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide.
What is the SMILES notation for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide?
The canonical SMILES for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide is Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1NCc1cccnc1.
What is the InChIKey of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide?
The InChIKey is OASHYXXBWAACJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14-5-6-16(10-19(14)24-13-15-4-3-9-23-12-15)21(27)26-22-25-18-8-7-17(31(2,28)29)11-20(18)30-22/h3-12,24H,13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide?
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide has a molecular weight of 452.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide is sourced from PubChem (CID 110162755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).