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

C19H24FN3O5S — CID 168884408

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

5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884408) has the molecular formula C19H24FN3O5S and a molecular weight of 425.48 g/mol. Its IUPAC name is 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168884408
• Molecular Formula: C19H24FN3O5S
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.14
• IUPAC Name: 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc3c(c2F)C[C@H](CN(CC2CC2)CC2CC2)O3)S(=O)(=O)N1
• InChI: InChI=1S/C19H24FN3O5S/c20-18-14-5-13(9-22(7-11-1-2-11)8-12-3-4-12)28-16(14)6-15(24)19(18)23-10-17(25)21-29(23,26)27/h6,11-13,24H,1-5,7-10H2,(H,21,25)/t13-/m1/s1
• InChIKey: IDQJRXMKSQPQDN-CYBMUJFWSA-N
• XLogP: 1.14
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884408) is 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-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](CN(CC2CC2)CC2CC2)O3)S(=O)(=O)N1.

What is the InChIKey of 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is IDQJRXMKSQPQDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24FN3O5S/c20-18-14-5-13(9-22(7-11-1-2-11)8-12-3-4-12)28-16(14)6-15(24)19(18)23-10-17(25)21-29(23,26)27/h6,11-13,24H,1-5,7-10H2,(H,21,25)/t13-/m1/s1.

What are the key properties of 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 425.48 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[bis(cyclopropylmethyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).