5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H24FN3O4S — CID 169119831

IUPAC5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC1(C)CCC(NCc2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CC1
InChIInChI=1S/C17H24FN3O4S/c1-17(2)7-5-12(6-8-17)19-9-11-3-4-13(22)16(15(11)18)21-10-14(23)20-26(21,24)25/h3-4,12,19,22H,5-10H2,1-2H3,(H,20,23)
InChIKeyLYKOYNDBXINNBI-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.77
Rot. Bonds4

About 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169119831) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169119831
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC1(C)CCC(NCc2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CC1
InChIInChI=1S/C17H24FN3O4S/c1-17(2)7-5-12(6-8-17)19-9-11-3-4-13(22)16(15(11)18)21-10-14(23)20-26(21,24)25/h3-4,12,19,22H,5-10H2,1-2H3,(H,20,23)
InChIKeyLYKOYNDBXINNBI-UHFFFAOYSA-N
XLogP1.77
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169119831) is 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC1(C)CCC(NCc2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CC1.
What is the InChIKey of 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LYKOYNDBXINNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-17(2)7-5-12(6-8-17)19-9-11-3-4-13(22)16(15(11)18)21-10-14(23)20-26(21,24)25/h3-4,12,19,22H,5-10H2,1-2H3,(H,20,23).
What are the key properties of 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169119831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).