4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine

C23H30FN5O4S — CID 118492176

IUPAC4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine
SMILESCCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccnc(N)c4F)S3(=O)=O)ccc21
InChIInChI=1S/C23H30FN5O4S/c1-2-33-27-20-9-6-17-16-18(7-8-19(17)20)32-15-5-3-4-12-28-13-14-29(34(28,30)31)21-10-11-26-23(25)22(21)24/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H2,25,26)/b27-20+
InChIKeyNCFZEKXCECZGBZ-NHFJDJAPSA-N
MW491.59 g/mol
LogP3.11
Rot. Bonds10

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

4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine (PubChem CID 118492176) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine
PubChem CID118492176
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine
SMILESCCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccnc(N)c4F)S3(=O)=O)ccc21
InChIInChI=1S/C23H30FN5O4S/c1-2-33-27-20-9-6-17-16-18(7-8-19(17)20)32-15-5-3-4-12-28-13-14-29(34(28,30)31)21-10-11-26-23(25)22(21)24/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H2,25,26)/b27-20+
InChIKeyNCFZEKXCECZGBZ-NHFJDJAPSA-N
XLogP3.11
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.11
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 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine?
The IUPAC name of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine (CID 118492176) is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine?
The canonical SMILES for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine is CCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccnc(N)c4F)S3(=O)=O)ccc21.
What is the InChIKey of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine?
The InChIKey is NCFZEKXCECZGBZ-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-2-33-27-20-9-6-17-16-18(7-8-19(17)20)32-15-5-3-4-12-28-13-14-29(34(28,30)31)21-10-11-26-23(25)22(21)24/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H2,25,26)/b27-20+.
What are the key properties of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine?
4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 118492176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).