4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide

C23H19F2N5O4S — CID 175679654

IUPAC4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2C(=O)N(Cc3nnc(-c4ccc(F)c(O)c4F)s3)C3(CC3)C2=O)cc1
InChIInChI=1S/C23H19F2N5O4S/c1-26-19(32)13-4-2-12(3-5-13)10-29-21(33)23(8-9-23)30(22(29)34)11-16-27-28-20(35-16)14-6-7-15(24)18(31)17(14)25/h2-7,31H,8-11H2,1H3,(H,26,32)
InChIKeyGLDLDXPUNDHVTK-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.05
Rot. Bonds6

About 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide

4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide (PubChem CID 175679654) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide
PubChem CID175679654
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC Name4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2C(=O)N(Cc3nnc(-c4ccc(F)c(O)c4F)s3)C3(CC3)C2=O)cc1
InChIInChI=1S/C23H19F2N5O4S/c1-26-19(32)13-4-2-12(3-5-13)10-29-21(33)23(8-9-23)30(22(29)34)11-16-27-28-20(35-16)14-6-7-15(24)18(31)17(14)25/h2-7,31H,8-11H2,1H3,(H,26,32)
InChIKeyGLDLDXPUNDHVTK-UHFFFAOYSA-N
XLogP3.05
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176572832
6-(1-bicyclo[1.1.1]pentanylmethyl)-4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679572
6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679602
4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176572813
N-methyl-4-[(2-oxospiro[4H-quinoxaline-3,4'-piperidine]-1-yl)methyl]benzamide;hydrochloride
CID 154897183
6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679649
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-N-methylbenzamide
CID 103933900
4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 157352514
N-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 129145085
2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 166614232
N-methyl-4-(phosphanylmethyl)benzamide
CID 143273405
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide (CID 175679654) is 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN2C(=O)N(Cc3nnc(-c4ccc(F)c(O)c4F)s3)C3(CC3)C2=O)cc1.
What is the InChIKey of 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide?
The InChIKey is GLDLDXPUNDHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c1-26-19(32)13-4-2-12(3-5-13)10-29-21(33)23(8-9-23)30(22(29)34)11-16-27-28-20(35-16)14-6-7-15(24)18(31)17(14)25/h2-7,31H,8-11H2,1H3,(H,26,32).
What are the key properties of 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide?
4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide has a molecular weight of 499.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 175679654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).