4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C26H27N3O3S2 — CID 41057046

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41057046) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 41057046
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4c5ccccc5ccc4n3C)cc2)C1
• InChI: InChI=1S/C26H27N3O3S2/c1-17-14-18(2)16-29(15-17)34(31,32)21-11-8-20(9-12-21)25(30)27-26-28(3)23-13-10-19-6-4-5-7-22(19)24(23)33-26/h4-13,17-18H,14-16H2,1-3H3/b27-26-/t17-,18-/m1/s1
• InChIKey: DGGMARKQRRZMIU-ICVKNCCBSA-N
• XLogP: 4.80
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 41057046) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4c5ccccc5ccc4n3C)cc2)C1.

What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is DGGMARKQRRZMIU-ICVKNCCBSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-17-14-18(2)16-29(15-17)34(31,32)21-11-8-20(9-12-21)25(30)27-26-28(3)23-13-10-19-6-4-5-7-22(19)24(23)33-26/h4-13,17-18H,14-16H2,1-3H3/b27-26-/t17-,18-/m1/s1.

What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 493.65 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41057046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).