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

C18H23F3N4O3S2 — CID 30932005

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

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30932005) has the molecular formula C18H23F3N4O3S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 30932005
• Molecular Formula: C18H23F3N4O3S2
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(NCC(C)C)s1
• InChI: InChI=1S/C18H23F3N4O3S2/c1-11(2)9-22-16-24-25-17(30-16)29-10-15(26)23-13-8-12(18(19,20)21)4-5-14(13)28-7-6-27-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: GWVMKHSWXOCIIS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30932005) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(NCC(C)C)s1.

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

The InChIKey is GWVMKHSWXOCIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S2/c1-11(2)9-22-16-24-25-17(30-16)29-10-15(26)23-13-8-12(18(19,20)21)4-5-14(13)28-7-6-27-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,22,24)(H,23,26).

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

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 464.54 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30932005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).