1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

C25H29N3O5S3 — CID 16828570

About 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 16828570) has the molecular formula C25H29N3O5S3 and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 16828570
• Molecular Formula: C25H29N3O5S3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.13
• IUPAC Name: 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: CC(C)c1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)n2)cc1
• InChI: InChI=1S/C25H29N3O5S3/c1-17(2)18-7-9-19(10-8-18)23-16-34-25(26-23)27-24(29)20-11-13-28(14-12-20)36(32,33)22-6-4-5-21(15-22)35(3,30)31/h4-10,15-17,20H,11-14H2,1-3H3,(H,26,27,29)
• InChIKey: LQCPTGNKUDCQNE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 16828570) is 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC(C)c1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)n2)cc1.

What is the InChIKey of 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is LQCPTGNKUDCQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S3/c1-17(2)18-7-9-19(10-8-18)23-16-34-25(26-23)27-24(29)20-11-13-28(14-12-20)36(32,33)22-6-4-5-21(15-22)35(3,30)31/h4-10,15-17,20H,11-14H2,1-3H3,(H,26,27,29).

What are the key properties of 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 547.72 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 16828570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).