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

C18H22FN5O3S — CID 169241977

IUPAC5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4ncc[nH]4)C3)cc2F)S(=O)N1
InChIInChI=1S/C18H22FN5O3S/c19-14-7-13(8-15(25)18(14)24-11-17(26)22-28(24)27)6-12-2-1-5-23(9-12)10-16-20-3-4-21-16/h3-4,7-8,12,25H,1-2,5-6,9-11H2,(H,20,21)(H,22,26)
InChIKeyNNWZMQNDRQICGI-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.22
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169241977) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID169241977
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCN(Cc4ncc[nH]4)C3)cc2F)S(=O)N1
InChIInChI=1S/C18H22FN5O3S/c19-14-7-13(8-15(25)18(14)24-11-17(26)22-28(24)27)6-12-2-1-5-23(9-12)10-16-20-3-4-21-16/h3-4,7-8,12,25H,1-2,5-6,9-11H2,(H,20,21)(H,22,26)
InChIKeyNNWZMQNDRQICGI-UHFFFAOYSA-N
XLogP1.22
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.22
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-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 169241977) is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCCN(Cc4ncc[nH]4)C3)cc2F)S(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NNWZMQNDRQICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c19-14-7-13(8-15(25)18(14)24-11-17(26)22-28(24)27)6-12-2-1-5-23(9-12)10-16-20-3-4-21-16/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-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.47 g/mol, XLogP of 1.22, 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-imidazol-2-ylmethyl)piperidin-3-yl]methyl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169241977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).