tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate

C28H31FN4O6S — CID 156508013

IUPACtert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)CC1
InChIInChI=1S/C28H31FN4O6S/c1-28(2,3)39-27(35)32-13-11-31(12-14-32)21-10-9-20-15-23(38-18-19-7-5-4-6-8-19)26(25(29)22(20)16-21)33-17-24(34)30-40(33,36)37/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,30,34)
InChIKeyPKNDGLJVHUMDLJ-UHFFFAOYSA-N
MW570.64 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate (PubChem CID 156508013) has the molecular formula C28H31FN4O6S and a molecular weight of 570.64 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
PubChem CID156508013
Molecular FormulaC28H31FN4O6S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC Nametert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)CC1
InChIInChI=1S/C28H31FN4O6S/c1-28(2,3)39-27(35)32-13-11-31(12-14-32)21-10-9-20-15-23(38-18-19-7-5-4-6-8-19)26(25(29)22(20)16-21)33-17-24(34)30-40(33,36)37/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,30,34)
InChIKeyPKNDGLJVHUMDLJ-UHFFFAOYSA-N
XLogP3.80
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
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
[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
tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155618451
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 156507761
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764291
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
CID 156517925
N-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pentanamide
CID 162720197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate?
The InChIKey is PKNDGLJVHUMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O6S/c1-28(2,3)39-27(35)32-13-11-31(12-14-32)21-10-9-20-15-23(38-18-19-7-5-4-6-8-19)26(25(29)22(20)16-21)33-17-24(34)30-40(33,36)37/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156508013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).