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

C22H18FN5O3S — CID 175679661

About 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679661) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 175679661
• Molecular Formula: C22H18FN5O3S
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.11
• IUPAC Name: 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: O=C1N(Cc2nnc(-c3ccc(F)c(=O)[nH]3)s2)C2(CC2)C(=O)N1C1(c2ccccc2)CC1
• InChI: InChI=1S/C22H18FN5O3S/c23-14-6-7-15(24-17(14)29)18-26-25-16(32-18)12-27-20(31)28(19(30)22(27)10-11-22)21(8-9-21)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,24,29)
• InChIKey: NUYBLCNCFNNKJP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.02
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 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679661) is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(Cc2nnc(-c3ccc(F)c(=O)[nH]3)s2)C2(CC2)C(=O)N1C1(c2ccccc2)CC1.

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

The InChIKey is NUYBLCNCFNNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-14-6-7-15(24-17(14)29)18-26-25-16(32-18)12-27-20(31)28(19(30)22(27)10-11-22)21(8-9-21)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,24,29).

What are the key properties of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 451.48 g/mol, XLogP of 3.02, 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-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).