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

C21H18FN5O3S — CID 175679639

IUPAC4-[[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
SMILESC[C@H](c1ccccc1)N1C(=O)N(Cc2nnc(-c3ccc(F)c(=O)[nH]3)s2)C2(CC2)C1=O
InChIInChI=1S/C21H18FN5O3S/c1-12(13-5-3-2-4-6-13)27-19(29)21(9-10-21)26(20(27)30)11-16-24-25-18(31-16)15-8-7-14(22)17(28)23-15/h2-8,12H,9-11H2,1H3,(H,23,28)/t12-/m1/s1
InChIKeyLYVNCVCGCFHZHY-GFCCVEGCSA-N
MW439.47 g/mol
LogP3.09
Rot. Bonds5

About 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

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 (PubChem CID 175679639) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID175679639
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name4-[[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
SMILESC[C@H](c1ccccc1)N1C(=O)N(Cc2nnc(-c3ccc(F)c(=O)[nH]3)s2)C2(CC2)C1=O
InChIInChI=1S/C21H18FN5O3S/c1-12(13-5-3-2-4-6-13)27-19(29)21(9-10-21)26(20(27)30)11-16-24-25-18(31-16)15-8-7-14(22)17(28)23-15/h2-8,12H,9-11H2,1H3,(H,23,28)/t12-/m1/s1
InChIKeyLYVNCVCGCFHZHY-GFCCVEGCSA-N
XLogP3.09
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1ccccc1)N1C(=O)N(Cc2nnc(-c3ccc(F)c(=O)[nH]3)s2)C2(CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is LYVNCVCGCFHZHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-12(13-5-3-2-4-6-13)27-19(29)21(9-10-21)26(20(27)30)11-16-24-25-18(31-16)15-8-7-14(22)17(28)23-15/h2-8,12H,9-11H2,1H3,(H,23,28)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175679639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).