2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H18F3N3O2S2 — CID 60560960

About 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 60560960) has the molecular formula C20H18F3N3O2S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 60560960
• Molecular Formula: C20H18F3N3O2S2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.08
• IUPAC Name: 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)Oc1nnc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)s1
• InChI: InChI=1S/C20H18F3N3O2S2/c1-12(2)28-18-25-26-19(30-18)29-16(13-7-4-3-5-8-13)17(27)24-15-10-6-9-14(11-15)20(21,22)23/h3-12,16H,1-2H3,(H,24,27)
• InChIKey: HPVIYVQNTVJYFU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 60560960) is 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)Oc1nnc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)s1.

What is the InChIKey of 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is HPVIYVQNTVJYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S2/c1-12(2)28-18-25-26-19(30-18)29-16(13-7-4-3-5-8-13)17(27)24-15-10-6-9-14(11-15)20(21,22)23/h3-12,16H,1-2H3,(H,24,27).

What are the key properties of 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 60560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).