2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole

C15H26N4OS — CID 133125347

IUPAC2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)s1
InChIInChI=1S/C15H26N4OS/c1-3-4-14-16-17-15(21-14)19-10-12-5-6-13(11-19)18(9-12)7-8-20-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyIIBGNJRBJINUQQ-STQMWFEESA-N
MW310.47 g/mol
LogP2.04
Rot. Bonds6

About 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole

2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole (PubChem CID 133125347) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole
PubChem CID133125347
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)s1
InChIInChI=1S/C15H26N4OS/c1-3-4-14-16-17-15(21-14)19-10-12-5-6-13(11-19)18(9-12)7-8-20-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyIIBGNJRBJINUQQ-STQMWFEESA-N
XLogP2.04
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole (CID 133125347) is 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)s1.
What is the InChIKey of 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is IIBGNJRBJINUQQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H26N4OS/c1-3-4-14-16-17-15(21-14)19-10-12-5-6-13(11-19)18(9-12)7-8-20-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole?
2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 310.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 133125347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).