4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide

C21H23N3O5S3 — CID 2334654

IUPAC4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23N3O5S3/c1-14-6-7-15(12-19(14)32(28,29)24-10-4-3-5-11-24)20(25)23-21-22-17-9-8-16(31(2,26)27)13-18(17)30-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyIMWXLLZKOVQXEA-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.44
Rot. Bonds5

About 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2334654) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2334654
Molecular FormulaC21H23N3O5S3
Molecular Weight493.63 g/mol
Exact Mass493.08
IUPAC Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23N3O5S3/c1-14-6-7-15(12-19(14)32(28,29)24-10-4-3-5-11-24)20(25)23-21-22-17-9-8-16(31(2,26)27)13-18(17)30-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyIMWXLLZKOVQXEA-UHFFFAOYSA-N
XLogP3.44
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
4-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylbenzamide
CID 110162762
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 16548125
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide (CID 2334654) is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is IMWXLLZKOVQXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-14-6-7-15(12-19(14)32(28,29)24-10-4-3-5-11-24)20(25)23-21-22-17-9-8-16(31(2,26)27)13-18(17)30-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide?
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 493.63 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 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-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2334654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).