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

C20H28N4O3S2 — CID 110829787

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

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone (PubChem CID 110829787) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
• PubChem CID: 110829787
• Molecular Formula: C20H28N4O3S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
• SMILES: CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(C(C)C)s3)c2)C1
• InChI: InChI=1S/C20H28N4O3S2/c1-13(2)19-22-23-20(28-19)21-10-18(25)16-6-5-7-17(9-16)29(26,27)24-11-14(3)8-15(4)12-24/h5-7,9,13-15H,8,10-12H2,1-4H3,(H,21,23)
• InChIKey: LPFADSVHMYQQSP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone (CID 110829787) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone.

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

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

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

The InChIKey is LPFADSVHMYQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-13(2)19-22-23-20(28-19)21-10-18(25)16-6-5-7-17(9-16)29(26,27)24-11-14(3)8-15(4)12-24/h5-7,9,13-15H,8,10-12H2,1-4H3,(H,21,23).

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

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone has a molecular weight of 436.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110829787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).