N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C24H27F3N8O4S — CID 146527233

About N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 146527233) has the molecular formula C24H27F3N8O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 146527233
• Molecular Formula: C24H27F3N8O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(=O)N1CC(CNC(=O)c2nnc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)C1
• InChI: InChI=1S/C24H27F3N8O4S/c1-15(36)34-12-17(13-34)11-29-22(38)23-32-31-20(40-23)7-2-3-8-35-14-19(30-33-35)21(37)28-10-16-5-4-6-18(9-16)39-24(25,26)27/h4-6,9,14,17H,2-3,7-8,10-13H2,1H3,(H,28,37)(H,29,38)
• InChIKey: GDVNENDCAIBWLW-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	2.19
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-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 146527233) is N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is CC(=O)N1CC(CNC(=O)c2nnc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)C1.

What is the InChIKey of N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is GDVNENDCAIBWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O4S/c1-15(36)34-12-17(13-34)11-29-22(38)23-32-31-20(40-23)7-2-3-8-35-14-19(30-33-35)21(37)28-10-16-5-4-6-18(9-16)39-24(25,26)27/h4-6,9,14,17H,2-3,7-8,10-13H2,1H3,(H,28,37)(H,29,38).

What are the key properties of N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?

N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 146527233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).