N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C24H23F3N8O3S — CID 118640271

About N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640271) has the molecular formula C24H23F3N8O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640271
• Molecular Formula: C24H23F3N8O3S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)s1
• InChI: InChI=1S/C24H23F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)13-20(36)30-23-33-32-21(39-23)9-2-4-11-35-15-19(31-34-35)22(37)29-14-17-7-1-3-10-28-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14H2,(H,29,37)(H,30,33,36)
• InChIKey: HACCQHWRPXDDBP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640271) is N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)s1.

What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The InChIKey is HACCQHWRPXDDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)13-20(36)30-23-33-32-21(39-23)9-2-4-11-35-15-19(31-34-35)22(37)29-14-17-7-1-3-10-28-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14H2,(H,29,37)(H,30,33,36).

What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-2-ylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).