2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

C24H27ClN4O3S3 — CID 110829822

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829822) has the molecular formula C24H27ClN4O3S3 and a molecular weight of 551.16 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
• PubChem CID: 110829822
• Molecular Formula: C24H27ClN4O3S3
• Molecular Weight: 551.16 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
• SMILES: CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4ccc(Cl)cc4)s3)c2)C1
• InChI: InChI=1S/C24H27ClN4O3S3/c1-16-10-17(2)14-29(13-16)35(31,32)21-5-3-4-19(11-21)22(30)12-26-23-27-28-24(34-23)33-15-18-6-8-20(25)9-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,26,27)
• InChIKey: ATHPJYWHJQBSDH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.16
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?

The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829822) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.

What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?

The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4ccc(Cl)cc4)s3)c2)C1.

What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?

The InChIKey is ATHPJYWHJQBSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S3/c1-16-10-17(2)14-29(13-16)35(31,32)21-5-3-4-19(11-21)22(30)12-26-23-27-28-24(34-23)33-15-18-6-8-20(25)9-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,26,27).

What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 551.16 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).