[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone

C18H28N4OS — CID 133127536

IUPAC[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C18H28N4OS/c1-2-4-16-17(24-20-19-16)18(23)22-11-14-7-8-15(12-22)21(10-14)9-13-5-3-6-13/h13-15H,2-12H2,1H3/t14-,15-/m0/s1
InChIKeyZGQDJLHUEJPDRV-GJZGRUSLSA-N
MW348.52 g/mol
LogP2.83
Rot. Bonds5

About [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone

[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 133127536) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID133127536
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C18H28N4OS/c1-2-4-16-17(24-20-19-16)18(23)22-11-14-7-8-15(12-22)21(10-14)9-13-5-3-6-13/h13-15H,2-12H2,1H3/t14-,15-/m0/s1
InChIKeyZGQDJLHUEJPDRV-GJZGRUSLSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone (CID 133127536) is [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2.
What is the InChIKey of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is ZGQDJLHUEJPDRV-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-4-16-17(24-20-19-16)18(23)22-11-14-7-8-15(12-22)21(10-14)9-13-5-3-6-13/h13-15H,2-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone?
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 348.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 133127536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).