5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C18H18F2N6O2S — CID 86687906

IUPAC5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN=[N+]=[N-])cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C18H18F2N6O2S/c1-11-3-4-12(9-22-24-21)7-14(11)15-5-6-16-17(23-15)25(2)29(27,28)26(16)10-13-8-18(13,19)20/h3-7,13H,8-10H2,1-2H3
InChIKeyUAFXZCCRXFISST-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.02
Rot. Bonds5

About 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 86687906) has the molecular formula C18H18F2N6O2S and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID86687906
Molecular FormulaC18H18F2N6O2S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN=[N+]=[N-])cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C18H18F2N6O2S/c1-11-3-4-12(9-22-24-21)7-14(11)15-5-6-16-17(23-15)25(2)29(27,28)26(16)10-13-8-18(13,19)20/h3-7,13H,8-10H2,1-2H3
InChIKeyUAFXZCCRXFISST-UHFFFAOYSA-N
XLogP4.02
TPSA102.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-5-piperidin-3-yl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 71117198
1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 53380340
1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 53380341
2-[1-(2,2-Dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 54759943
1-(Cyclopropylmethyl)-5-(4-fluoro-2-methylphenyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54760680
5-(4-Fluoro-2-methylphenyl)-3-methyl-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-one
CID 54760871
1-(2,2-Dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
5-[5-[(4-Acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761934
1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 67409467
1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 67409814
tert-butyl 4-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67409925
(3-{1-[(2,2-Difluorocyclopropyl)methyl]-3-methyl-2,2-dioxido-1,3 dihydro[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl}-4-methylphenyl)methanol
CID 67409954

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The IUPAC name of 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 86687906) is 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.
What is the SMILES notation for 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The canonical SMILES for 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is Cc1ccc(CN=[N+]=[N-])cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F.
What is the InChIKey of 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is UAFXZCCRXFISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2S/c1-11-3-4-12(9-22-24-21)7-14(11)15-5-6-16-17(23-15)25(2)29(27,28)26(16)10-13-8-18(13,19)20/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 420.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 86687906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).