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

C20H16FN5O3S — CID 175679634

IUPAC6-benzyl-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C20H16FN5O3S/c21-13-6-7-14(22-16(13)27)17-24-23-15(30-17)11-26-19(29)25(18(28)20(26)8-9-20)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,22,27)
InChIKeyYSCJUACYBXLTEM-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.53
Rot. Bonds5

About 6-benzyl-4-[[5-(5-fluoro-6-oxo-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-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679634) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-benzyl-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-benzyl-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID175679634
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name6-benzyl-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C20H16FN5O3S/c21-13-6-7-14(22-16(13)27)17-24-23-15(30-17)11-26-19(29)25(18(28)20(26)8-9-20)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,22,27)
InChIKeyYSCJUACYBXLTEM-UHFFFAOYSA-N
XLogP2.53
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[[5-(5-fluoro-6-oxo-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-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679634) is 6-benzyl-4-[[5-(5-fluoro-6-oxo-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-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-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(-c2ccc(F)c(=O)[nH]2)s1.
What is the InChIKey of 6-benzyl-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is YSCJUACYBXLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S/c21-13-6-7-14(22-16(13)27)17-24-23-15(30-17)11-26-19(29)25(18(28)20(26)8-9-20)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,22,27).
What are the key properties of 6-benzyl-4-[[5-(5-fluoro-6-oxo-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-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 425.45 g/mol, XLogP of 2.53, 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-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 175679634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).