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

C18H26FN3O4S — CID 169119867

IUPAC5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C18H26FN3O4S/c1-18(2)6-4-13(5-7-18)21(3)10-12-8-14(19)17(15(23)9-12)22-11-16(24)20-27(22,25)26/h8-9,13,23H,4-7,10-11H2,1-3H3,(H,20,24)
InChIKeyVEDUZFLSMOFDDT-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.11
Rot. Bonds4

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

5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169119867) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169119867
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C18H26FN3O4S/c1-18(2)6-4-13(5-7-18)21(3)10-12-8-14(19)17(15(23)9-12)22-11-16(24)20-27(22,25)26/h8-9,13,23H,4-7,10-11H2,1-3H3,(H,20,24)
InChIKeyVEDUZFLSMOFDDT-UHFFFAOYSA-N
XLogP2.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169119867) is 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN(Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1)C1CCC(C)(C)CC1.
What is the InChIKey of 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VEDUZFLSMOFDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-18(2)6-4-13(5-7-18)21(3)10-12-8-14(19)17(15(23)9-12)22-11-16(24)20-27(22,25)26/h8-9,13,23H,4-7,10-11H2,1-3H3,(H,20,24).
What are the key properties of 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 399.49 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169119867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).