5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C22H24FN3O5S — CID 168884328

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CC(c4ccccc4)C2)O3)S(=O)(=O)N1
InChIInChI=1S/C22H24FN3O5S/c23-21-17-8-16(11-24-10-13-6-15(7-13)14-4-2-1-3-5-14)31-19(17)9-18(27)22(21)26-12-20(28)25-32(26,29)30/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28)/t13?,15?,16-/m1/s1
InChIKeyCQUQPKDGXCBCJW-AVVWSFFYSA-N
MW461.52 g/mol
LogP1.80
Rot. Bonds6

About 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884328) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884328
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CC(c4ccccc4)C2)O3)S(=O)(=O)N1
InChIInChI=1S/C22H24FN3O5S/c23-21-17-8-16(11-24-10-13-6-15(7-13)14-4-2-1-3-5-14)31-19(17)9-18(27)22(21)26-12-20(28)25-32(26,29)30/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28)/t13?,15?,16-/m1/s1
InChIKeyCQUQPKDGXCBCJW-AVVWSFFYSA-N
XLogP1.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884328) is 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CC(c4ccccc4)C2)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CQUQPKDGXCBCJW-AVVWSFFYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c23-21-17-8-16(11-24-10-13-6-15(7-13)14-4-2-1-3-5-14)31-19(17)9-18(27)22(21)26-12-20(28)25-32(26,29)30/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28)/t13?,15?,16-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 461.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-6-hydroxy-2-[[(3-phenylcyclobutyl)methylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).