tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate

C23H33FN4O5S — CID 168884479

About tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 168884479) has the molecular formula C23H33FN4O5S and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 168884479
• Molecular Formula: C23H33FN4O5S
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.22
• IUPAC Name: tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate
• SMILES: C=C1CN(c2c(O)cc3c(c2F)CC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)O3)S(=O)N1
• InChI: InChI=1S/C23H33FN4O5S/c1-14-13-28(34(31)26-14)21-18(29)10-19-17(20(21)24)9-16(32-19)12-25-11-15-5-7-27(8-6-15)22(30)33-23(2,3)4/h10,15-16,25-26,29H,1,5-9,11-13H2,2-4H3
• InChIKey: HLASYULMYVDTOE-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate (CID 168884479) is tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate is C=C1CN(c2c(O)cc3c(c2F)CC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)O3)S(=O)N1.

What is the InChIKey of tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is HLASYULMYVDTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O5S/c1-14-13-28(34(31)26-14)21-18(29)10-19-17(20(21)24)9-16(32-19)12-25-11-15-5-7-27(8-6-15)22(30)33-23(2,3)4/h10,15-16,25-26,29H,1,5-9,11-13H2,2-4H3.

What are the key properties of tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168884479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).