4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione

C16H13F3N4O2S — CID 176572813

IUPAC4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(CC(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)9-22-13(24)15(6-7-15)23(14(22)25)8-11-20-21-12(26-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyJHIJYBXFZPBKCC-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.06
Rot. Bonds4

About 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione

4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 176572813) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID176572813
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(CC(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)9-22-13(24)15(6-7-15)23(14(22)25)8-11-20-21-12(26-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyJHIJYBXFZPBKCC-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679602
1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103507
6-(1-bicyclo[1.1.1]pentanylmethyl)-4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679572
4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1R)-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679639
4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide
CID 175679654
4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176572832
2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole
CID 154863210
1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
CID 166103775
6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]pyridazine-3-carboxamide
CID 133379878
1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103881
1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
CID 166103473
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 176572813) is 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(CC(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is JHIJYBXFZPBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)9-22-13(24)15(6-7-15)23(14(22)25)8-11-20-21-12(26-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 382.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 176572813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).