N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C21H21F3N6O3S2 — CID 158773353

About N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 158773353) has the molecular formula C21H21F3N6O3S2 and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 158773353
• Molecular Formula: C21H21F3N6O3S2
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(=O)Cc1nnc(C2CCCN(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)C2)s1
• InChI: InChI=1S/C21H21F3N6O3S2/c1-12(31)8-17-26-27-18(34-17)14-5-3-7-30(11-14)20-29-28-19(35-20)25-16(32)10-13-4-2-6-15(9-13)33-21(22,23)24/h2,4,6,9,14H,3,5,7-8,10-11H2,1H3,(H,25,28,32)
• InChIKey: IQDQZUGGBFWFCX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 158773353) is N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is CC(=O)Cc1nnc(C2CCCN(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)C2)s1.

What is the InChIKey of N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is IQDQZUGGBFWFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S2/c1-12(31)8-17-26-27-18(34-17)14-5-3-7-30(11-14)20-29-28-19(35-20)25-16(32)10-13-4-2-6-15(9-13)33-21(22,23)24/h2,4,6,9,14H,3,5,7-8,10-11H2,1H3,(H,25,28,32).

What are the key properties of N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 526.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 158773353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).