4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide

C25H29N3O4S2 — CID 41038226

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 41038226) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 41038226
• Molecular Formula: C25H29N3O4S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.16
• IUPAC Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1C
• InChI: InChI=1S/C25H29N3O4S2/c1-16-11-17(2)14-28(13-16)34(30,31)21-8-5-19(6-9-21)24(29)27-25-26-22(15-33-25)20-7-10-23(32-4)18(3)12-20/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,26,27,29)/t16-,17-/m1/s1
• InChIKey: JIMMVHGUIJJGNN-IAGOWNOFSA-N
• XLogP: 5.05
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide (CID 41038226) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1C.

What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is JIMMVHGUIJJGNN-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-16-11-17(2)14-28(13-16)34(30,31)21-8-5-19(6-9-21)24(29)27-25-26-22(15-33-25)20-7-10-23(32-4)18(3)12-20/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,26,27,29)/t16-,17-/m1/s1.

What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide?

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 41038226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).