5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

C14H16FN5OS — CID 175651679

IUPAC5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2C3CC2CN(c2ccnc(F)c2)C3)n1
InChIInChI=1S/C14H16FN5OS/c1-21-8-13-17-14(22-18-13)20-10-4-11(20)7-19(6-10)9-2-3-16-12(15)5-9/h2-3,5,10-11H,4,6-8H2,1H3
InChIKeyPUTHILSOKSFWCE-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.69
Rot. Bonds4

About 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (PubChem CID 175651679) has the molecular formula C14H16FN5OS and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
PubChem CID175651679
Molecular FormulaC14H16FN5OS
Molecular Weight321.38 g/mol
Exact Mass321.11
IUPAC Name5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2C3CC2CN(c2ccnc(F)c2)C3)n1
InChIInChI=1S/C14H16FN5OS/c1-21-8-13-17-14(22-18-13)20-10-4-11(20)7-19(6-10)9-2-3-16-12(15)5-9/h2-3,5,10-11H,4,6-8H2,1H3
InChIKeyPUTHILSOKSFWCE-UHFFFAOYSA-N
XLogP1.69
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (CID 175651679) is 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is COCc1nsc(N2C3CC2CN(c2ccnc(F)c2)C3)n1.
What is the InChIKey of 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The InChIKey is PUTHILSOKSFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5OS/c1-21-8-13-17-14(22-18-13)20-10-4-11(20)7-19(6-10)9-2-3-16-12(15)5-9/h2-3,5,10-11H,4,6-8H2,1H3.
What are the key properties of 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole has a molecular weight of 321.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 175651679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).