5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C22H28FN5O4S — CID 126653157

IUPAC5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCO/N=C1\CCc2cc(OCCCCCN3CCN(c4cc(N)ncc4F)S3(=O)=O)ccc21
InChIInChI=1S/C22H28FN5O4S/c1-31-26-20-8-5-16-13-17(6-7-18(16)20)32-12-4-2-3-9-27-10-11-28(33(27,29)30)21-14-22(24)25-15-19(21)23/h6-7,13-15H,2-5,8-12H2,1H3,(H2,24,25)/b26-20+
InChIKeyZGVUXMAGJYEQTP-LHLOQNFPSA-N
MW477.56 g/mol
LogP2.72
Rot. Bonds9

About 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 126653157) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID126653157
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCO/N=C1\CCc2cc(OCCCCCN3CCN(c4cc(N)ncc4F)S3(=O)=O)ccc21
InChIInChI=1S/C22H28FN5O4S/c1-31-26-20-8-5-16-13-17(6-7-18(16)20)32-12-4-2-3-9-27-10-11-28(33(27,29)30)21-14-22(24)25-15-19(21)23/h6-7,13-15H,2-5,8-12H2,1H3,(H2,24,25)/b26-20+
InChIKeyZGVUXMAGJYEQTP-LHLOQNFPSA-N
XLogP2.72
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 126653157) is 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CO/N=C1\CCc2cc(OCCCCCN3CCN(c4cc(N)ncc4F)S3(=O)=O)ccc21.
What is the InChIKey of 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is ZGVUXMAGJYEQTP-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-31-26-20-8-5-16-13-17(6-7-18(16)20)32-12-4-2-3-9-27-10-11-28(33(27,29)30)21-14-22(24)25-15-19(21)23/h6-7,13-15H,2-5,8-12H2,1H3,(H2,24,25)/b26-20+.
What are the key properties of 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 477.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-[5-[[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 126653157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).