2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C24H26FN3O5S — CID 162690217

IUPAC2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)NCCOc1ccc2cc(OCc3ccccc3)c(N3C(=O)CNS3(=O)=O)c(F)c2c1
InChIInChI=1S/C24H26FN3O5S/c1-16(2)26-10-11-32-19-9-8-18-12-21(33-15-17-6-4-3-5-7-17)24(23(25)20(18)13-19)28-22(29)14-27-34(28,30)31/h3-9,12-13,16,26-27H,10-11,14-15H2,1-2H3
InChIKeyFJFYRWCKIASSKJ-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds9

About 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162690217) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162690217
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)NCCOc1ccc2cc(OCc3ccccc3)c(N3C(=O)CNS3(=O)=O)c(F)c2c1
InChIInChI=1S/C24H26FN3O5S/c1-16(2)26-10-11-32-19-9-8-18-12-21(33-15-17-6-4-3-5-7-17)24(23(25)20(18)13-19)28-22(29)14-27-34(28,30)31/h3-9,12-13,16,26-27H,10-11,14-15H2,1-2H3
InChIKeyFJFYRWCKIASSKJ-UHFFFAOYSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 156799192
5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
CID 156798946
(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
CID 156506320
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
CID 156506602
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
3-(4-phenylmethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 13338480
5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764291
5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764376

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162690217) is 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)NCCOc1ccc2cc(OCc3ccccc3)c(N3C(=O)CNS3(=O)=O)c(F)c2c1.
What is the InChIKey of 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FJFYRWCKIASSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-16(2)26-10-11-32-19-9-8-18-12-21(33-15-17-6-4-3-5-7-17)24(23(25)20(18)13-19)28-22(29)14-27-34(28,30)31/h3-9,12-13,16,26-27H,10-11,14-15H2,1-2H3.
What are the key properties of 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 487.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162690217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).