N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H14F3N5O2S2 — CID 24589589

About N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24589589) has the molecular formula C19H14F3N5O2S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 24589589
• Molecular Formula: C19H14F3N5O2S2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.05
• IUPAC Name: N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: N#Cc1ccccc1NC(=O)CCSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1
• InChI: InChI=1S/C19H14F3N5O2S2/c20-19(21,22)29-14-7-5-13(6-8-14)24-17-26-27-18(31-17)30-10-9-16(28)25-15-4-2-1-3-12(15)11-23/h1-8H,9-10H2,(H,24,26)(H,25,28)
• InChIKey: OQANKRBLNMYHRZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 24589589) is N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is N#Cc1ccccc1NC(=O)CCSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1.

What is the InChIKey of N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is OQANKRBLNMYHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S2/c20-19(21,22)29-14-7-5-13(6-8-14)24-17-26-27-18(31-17)30-10-9-16(28)25-15-4-2-1-3-12(15)11-23/h1-8H,9-10H2,(H,24,26)(H,25,28).

What are the key properties of N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 465.48 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24589589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).