N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H15F3N4OS3 — CID 43043669

About N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 43043669) has the molecular formula C16H15F3N4OS3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 43043669
• Molecular Formula: C16H15F3N4OS3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.04
• IUPAC Name: N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: COCCNc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1
• InChI: InChI=1S/C16H15F3N4OS3/c1-24-7-6-20-14-22-23-15(27-14)26-9-12-8-25-13(21-12)10-2-4-11(5-3-10)16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,22)
• InChIKey: UNXSFKHBXDMZGJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 43043669) is N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1.

What is the InChIKey of N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is UNXSFKHBXDMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS3/c1-24-7-6-20-14-22-23-15(27-14)26-9-12-8-25-13(21-12)10-2-4-11(5-3-10)16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,22).

What are the key properties of N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 432.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 43043669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).