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

C20H18F2N4O3S — CID 175679572

About 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

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 (PubChem CID 175679572) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175679572
• Molecular Formula: C20H18F2N4O3S
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.11
• IUPAC Name: 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
• SMILES: O=C1N(CC23CC(C2)C3)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(O)c2F)s1
• InChI: InChI=1S/C20H18F2N4O3S/c21-12-2-1-11(14(22)15(12)27)16-24-23-13(30-16)8-26-18(29)25(17(28)20(26)3-4-20)9-19-5-10(6-19)7-19/h1-2,10,27H,3-9H2
• InChIKey: LIGBTVGXUUIHSI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.29
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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1N(CC23CC(C2)C3)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(O)c2F)s1.

What is the InChIKey of 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?

The InChIKey is LIGBTVGXUUIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c21-12-2-1-11(14(22)15(12)27)16-24-23-13(30-16)8-26-18(29)25(17(28)20(26)3-4-20)9-19-5-10(6-19)7-19/h1-2,10,27H,3-9H2.

What are the key properties of 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?

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 has a molecular weight of 432.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175679572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).