N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide

C28H24F3N7OS — CID 19029451

About N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide

N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide (PubChem CID 19029451) has the molecular formula C28H24F3N7OS and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide
• PubChem CID: 19029451
• Molecular Formula: C28H24F3N7OS
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.17
• IUPAC Name: N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide
• SMILES: CCCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(F)(F)F)s1
• InChI: InChI=1S/C28H24F3N7OS/c1-2-3-12-24-35-38(27(40-24)32-26(39)22-10-6-7-11-23(22)28(29,30)31)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-33-36-37-34-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,33,34,36,37)/b32-27-
• InChIKey: GFTSLNCDUAZGSJ-MXNGAVTRSA-N
• XLogP: 5.94
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide (CID 19029451) is N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide is CCCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(F)(F)F)s1.

What is the InChIKey of N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide?

The InChIKey is GFTSLNCDUAZGSJ-MXNGAVTRSA-N. The full InChI is InChI=1S/C28H24F3N7OS/c1-2-3-12-24-35-38(27(40-24)32-26(39)22-10-6-7-11-23(22)28(29,30)31)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-33-36-37-34-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,33,34,36,37)/b32-27-.

What are the key properties of N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide?

N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide has a molecular weight of 563.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 19029451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).