6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole

C11H13BrN4S — CID 178051114

IUPAC6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1nn2cc(C3C[C@H]4CNC[C@H]4C3)nc2s1
InChIInChI=1S/C11H13BrN4S/c12-10-15-16-5-9(14-11(16)17-10)6-1-7-3-13-4-8(7)2-6/h5-8,13H,1-4H2/t6?,7-,8+
InChIKeyQPWPFNJMJDIHHL-IEESLHIDSA-N
MW313.22 g/mol
LogP2.27
Rot. Bonds1

About 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole

6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 178051114) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID178051114
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1nn2cc(C3C[C@H]4CNC[C@H]4C3)nc2s1
InChIInChI=1S/C11H13BrN4S/c12-10-15-16-5-9(14-11(16)17-10)6-1-7-3-13-4-8(7)2-6/h5-8,13H,1-4H2/t6?,7-,8+
InChIKeyQPWPFNJMJDIHHL-IEESLHIDSA-N
XLogP2.27
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole (CID 178051114) is 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole is Brc1nn2cc(C3C[C@H]4CNC[C@H]4C3)nc2s1.
What is the InChIKey of 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QPWPFNJMJDIHHL-IEESLHIDSA-N. The full InChI is InChI=1S/C11H13BrN4S/c12-10-15-16-5-9(14-11(16)17-10)6-1-7-3-13-4-8(7)2-6/h5-8,13H,1-4H2/t6?,7-,8+.
What are the key properties of 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole?
6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 313.22 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-bromoimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 178051114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).