tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate

C26H28FN3O7S — CID 155618368

IUPACtert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)cc2c1
InChIInChI=1S/C26H28FN3O7S/c1-26(2,3)37-25(32)28-11-12-35-19-9-10-20-18(13-19)14-21(36-16-17-7-5-4-6-8-17)24(23(20)27)30-15-22(31)29-38(30,33)34/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyVHRCCAAGIRVJAG-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.64
Rot. Bonds8

About tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate (PubChem CID 155618368) has the molecular formula C26H28FN3O7S and a molecular weight of 545.59 g/mol. Its IUPAC name is tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
PubChem CID155618368
Molecular FormulaC26H28FN3O7S
Molecular Weight545.59 g/mol
Exact Mass545.16
IUPAC Nametert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)cc2c1
InChIInChI=1S/C26H28FN3O7S/c1-26(2,3)37-25(32)28-11-12-35-19-9-10-20-18(13-19)14-21(36-16-17-7-5-4-6-8-17)24(23(20)27)30-15-22(31)29-38(30,33)34/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyVHRCCAAGIRVJAG-UHFFFAOYSA-N
XLogP3.64
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 156518126
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
(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 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
[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
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 156507761
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 172607932
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
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 tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)cc2c1.
What is the InChIKey of tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The InChIKey is VHRCCAAGIRVJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O7S/c1-26(2,3)37-25(32)28-11-12-35-19-9-10-20-18(13-19)14-21(36-16-17-7-5-4-6-8-17)24(23(20)27)30-15-22(31)29-38(30,33)34/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate has a molecular weight of 545.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 155618368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).