2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide

C17H17F3N4O2S2 — CID 71296706

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide (PubChem CID 71296706) has the molecular formula C17H17F3N4O2S2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide
• PubChem CID: 71296706
• Molecular Formula: C17H17F3N4O2S2
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.07
• IUPAC Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide
• SMILES: Cc1nnc(SCC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)s1
• InChI: InChI=1S/C17H17F3N4O2S2/c1-9-12(5-6-21-15(25)8-27-16-24-23-10(2)28-16)13-7-11(26-17(18,19)20)3-4-14(13)22-9/h3-4,7,22H,5-6,8H2,1-2H3,(H,21,25)
• InChIKey: HHFPUTYAKWDAJE-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide?

The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide (CID 71296706) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide?

The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide is Cc1nnc(SCC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)s1.

What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide?

The InChIKey is HHFPUTYAKWDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S2/c1-9-12(5-6-21-15(25)8-27-16-24-23-10(2)28-16)13-7-11(26-17(18,19)20)3-4-14(13)22-9/h3-4,7,22H,5-6,8H2,1-2H3,(H,21,25).

What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide?

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 430.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 71296706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).