5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H22FN5O4S — CID 169241999

IUPAC5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C18H22FN5O4S/c19-15-7-13(8-16(25)18(15)24-11-17(26)22-29(24,27)28)6-12-2-1-5-23(9-12)10-14-3-4-20-21-14/h3-4,7-8,12,25H,1-2,5-6,9-11H2,(H,20,21)(H,22,26)
InChIKeyUKGCGSKYADTWKE-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.89
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169241999) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169241999
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C18H22FN5O4S/c19-15-7-13(8-16(25)18(15)24-11-17(26)22-29(24,27)28)6-12-2-1-5-23(9-12)10-14-3-4-20-21-14/h3-4,7-8,12,25H,1-2,5-6,9-11H2,(H,20,21)(H,22,26)
InChIKeyUKGCGSKYADTWKE-UHFFFAOYSA-N
XLogP0.89
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-Fluoro-6-hydroxy-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332049
5-(2-Fluoro-6-hydroxy-4-pyrazolo[1,5-a]pyridin-3-ylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332059
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900824
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900982
US20250257059, Example 42
CID 169242128
US20250257059, Example 39
CID 176856393
US20250257059, Example 18
CID 176856414
5-[2-Hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 57777383
5-[2-Hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
CID 69187677
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103172
5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103243

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169241999) is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UKGCGSKYADTWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c19-15-7-13(8-16(25)18(15)24-11-17(26)22-29(24,27)28)6-12-2-1-5-23(9-12)10-14-3-4-20-21-14/h3-4,7-8,12,25H,1-2,5-6,9-11H2,(H,20,21)(H,22,26).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 423.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169241999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).