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

C19H23FN4O4S — CID 176856393

IUPAC5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4cc[nH]c4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C19H23FN4O4S/c20-16-7-15(8-17(25)19(16)24-12-18(26)22-29(24,27)28)6-13-2-1-5-23(10-13)11-14-3-4-21-9-14/h3-4,7-9,13,21,25H,1-2,5-6,10-12H2,(H,22,26)
InChIKeySNWKMPRTVAEARO-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.50
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176856393) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-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-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID176856393
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4cc[nH]c4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C19H23FN4O4S/c20-16-7-15(8-17(25)19(16)24-12-18(26)22-29(24,27)28)6-13-2-1-5-23(10-13)11-14-3-4-21-9-14/h3-4,7-9,13,21,25H,1-2,5-6,10-12H2,(H,22,26)
InChIKeySNWKMPRTVAEARO-UHFFFAOYSA-N
XLogP1.50
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-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-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 176856393) is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-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-pyrrol-3-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-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCCN(Cc4cc[nH]c4)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is SNWKMPRTVAEARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c20-16-7-15(8-17(25)19(16)24-12-18(26)22-29(24,27)28)6-13-2-1-5-23(10-13)11-14-3-4-21-9-14/h3-4,7-9,13,21,25H,1-2,5-6,10-12H2,(H,22,26).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 422.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrrol-3-ylmethyl)piperidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176856393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).