5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H20FN3O4S — CID 169242092

IUPAC5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCCNC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H20FN3O4S/c16-12-6-11(5-10-3-1-2-4-17-8-10)7-13(20)15(12)19-9-14(21)18-24(19,22)23/h6-7,10,17,20H,1-5,8-9H2,(H,18,21)
InChIKeyTVVRYUNNXDVFDY-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.64
Rot. Bonds3

About 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242092) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242092
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCCCNC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H20FN3O4S/c16-12-6-11(5-10-3-1-2-4-17-8-10)7-13(20)15(12)19-9-14(21)18-24(19,22)23/h6-7,10,17,20H,1-5,8-9H2,(H,18,21)
InChIKeyTVVRYUNNXDVFDY-UHFFFAOYSA-N
XLogP0.64
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242092) is 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCCCNC3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is TVVRYUNNXDVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c16-12-6-11(5-10-3-1-2-4-17-8-10)7-13(20)15(12)19-9-14(21)18-24(19,22)23/h6-7,10,17,20H,1-5,8-9H2,(H,18,21).
What are the key properties of 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-3-ylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).