4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol

C26H31FN4O5S — CID 66930807

About 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol

4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (PubChem CID 66930807) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.

Molecular Properties

• Compound Name: 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
• PubChem CID: 66930807
• Molecular Formula: C26H31FN4O5S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
• SMILES: CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cnoc2)S(=O)(=O)N3c2cccc(F)c2)ccc1O
• InChI: InChI=1S/C26H31FN4O5S/c1-18(2)36-25-11-20(7-8-24(25)32)15-29-10-9-26(13-19(29)3)17-30(23-14-28-35-16-23)37(33,34)31(26)22-6-4-5-21(27)12-22/h4-8,11-12,14,16,18-19,32H,9-10,13,15,17H2,1-3H3/t19-,26+/m0/s1
• InChIKey: XPPOIAXKZPNLCP-AFMDSPMNSA-N
• XLogP: 4.30
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?

The IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (CID 66930807) is 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.

What is the SMILES notation for 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?

The canonical SMILES for 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cnoc2)S(=O)(=O)N3c2cccc(F)c2)ccc1O.

What is the InChIKey of 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?

The InChIKey is XPPOIAXKZPNLCP-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-18(2)36-25-11-20(7-8-24(25)32)15-29-10-9-26(13-19(29)3)17-30(23-14-28-35-16-23)37(33,34)31(26)22-6-4-5-21(27)12-22/h4-8,11-12,14,16,18-19,32H,9-10,13,15,17H2,1-3H3/t19-,26+/m0/s1.

What are the key properties of 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?

4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol has a molecular weight of 530.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 66930807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).