6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C21H15F4N5O3S — CID 175679626

About 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679626) has the molecular formula C21H15F4N5O3S and a molecular weight of 493.44 g/mol. Its IUPAC name is 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 175679626
• Molecular Formula: C21H15F4N5O3S
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.08
• IUPAC Name: 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2cc(C(F)(F)F)c(F)c(=O)[nH]2)s1
• InChI: InChI=1S/C21H15F4N5O3S/c22-15-12(21(23,24)25)8-13(26-16(15)31)17-28-27-14(34-17)10-30-19(33)29(18(32)20(30)6-7-20)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,26,31)
• InChIKey: WJTJSPADVBEQNF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679626) is 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2cc(C(F)(F)F)c(F)c(=O)[nH]2)s1.

What is the InChIKey of 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is WJTJSPADVBEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3S/c22-15-12(21(23,24)25)8-13(26-16(15)31)17-28-27-14(34-17)10-30-19(33)29(18(32)20(30)6-7-20)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,26,31).

What are the key properties of 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 493.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-4-[[5-[5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).