N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide

C24H29FN4O4S — CID 155103363

IUPACN'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide
SMILESCC(C)C/C(N)=N\C1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C24H29FN4O4S/c1-15(2)10-21(26)27-18-9-8-17-11-20(33-14-16-6-4-3-5-7-16)24(23(25)19(17)12-18)29-13-22(30)28-34(29,31)32/h3-7,11,15,18H,8-10,12-14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyPZGBACSCHLNWQV-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.85
Rot. Bonds7

About N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide

N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide (PubChem CID 155103363) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide
PubChem CID155103363
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC NameN'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide
SMILESCC(C)C/C(N)=N\C1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C24H29FN4O4S/c1-15(2)10-21(26)27-18-9-8-17-11-20(33-14-16-6-4-3-5-7-16)24(23(25)19(17)12-18)29-13-22(30)28-34(29,31)32/h3-7,11,15,18H,8-10,12-14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyPZGBACSCHLNWQV-UHFFFAOYSA-N
XLogP2.85
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(7-amino-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103623
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
5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169225246
5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
CID 155103600
5-[1-fluoro-7-hydroxy-7-(nitromethyl)-3-phenylmethoxy-6,8-dihydro-5H-naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756739
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
5-(6-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750740
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103662
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103447

Frequently Asked Questions

What is the IUPAC name of N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide?
The IUPAC name of N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide (CID 155103363) is N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide.
What is the SMILES notation for N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide?
The canonical SMILES for N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide is CC(C)C/C(N)=N\C1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide?
The InChIKey is PZGBACSCHLNWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c1-15(2)10-21(26)27-18-9-8-17-11-20(33-14-16-6-4-3-5-7-16)24(23(25)19(17)12-18)29-13-22(30)28-34(29,31)32/h3-7,11,15,18H,8-10,12-14H2,1-2H3,(H2,26,27)(H,28,30).
What are the key properties of N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide?
N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide has a molecular weight of 488.59 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide is sourced from PubChem (CID 155103363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).