1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone

C20H28N4O3S2 — CID 110829098

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110829098) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110829098
• Molecular Formula: C20H28N4O3S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: CC(C)Cc1nnc(NCC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
• InChI: InChI=1S/C20H28N4O3S2/c1-15(2)12-19-22-23-20(28-19)21-14-18(25)16-8-7-9-17(13-16)29(26,27)24-10-5-3-4-6-11-24/h7-9,13,15H,3-6,10-12,14H2,1-2H3,(H,21,23)
• InChIKey: WGACMIAOINRGCH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110829098) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone is CC(C)Cc1nnc(NCC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1.

What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is WGACMIAOINRGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-15(2)12-19-22-23-20(28-19)21-14-18(25)16-8-7-9-17(13-16)29(26,27)24-10-5-3-4-6-11-24/h7-9,13,15H,3-6,10-12,14H2,1-2H3,(H,21,23).

What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 436.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).