5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole

C12H16BrN3S — CID 80667601

IUPAC5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESBrC1CC2CCC(C1)N2c1nc(C2CC2)ns1
InChIInChI=1S/C12H16BrN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2
InChIKeyMRWOZJMBKSWEPF-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.31
Rot. Bonds2

About 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole

5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 80667601) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID80667601
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESBrC1CC2CCC(C1)N2c1nc(C2CC2)ns1
InChIInChI=1S/C12H16BrN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2
InChIKeyMRWOZJMBKSWEPF-UHFFFAOYSA-N
XLogP3.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 113944142
5-(8-Azabicyclo[3.2.1]octan-8-yl)-3-ethyl-1,2,4-thiadiazole
CID 91060233
8-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 65275933
5-(3-Chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
CID 65278105
5-[2-(2-Bromoethyl)piperidin-1-yl]-3-propyl-1,2,4-thiadiazole
CID 80662652
5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 80666858
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
CID 80667090
5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-ethyl-1,2,4-thiadiazole
CID 80667384
5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole
CID 80667495
5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole
CID 80667702
5-(3-Bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole
CID 80667910
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 80667958

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole (CID 80667601) is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole is BrC1CC2CCC(C1)N2c1nc(C2CC2)ns1.
What is the InChIKey of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is MRWOZJMBKSWEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2.
What are the key properties of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 314.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 80667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).