cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C16H22N4O2S — CID 164635375

IUPACcyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCc1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C16H22N4O2S/c1-10-14(23-18-17-10)16(22)20-8-11-5-6-13(20)9-19(7-11)15(21)12-3-2-4-12/h11-13H,2-9H2,1H3/t11-,13+/m1/s1
InChIKeyRARLIDWAHTXYCU-YPMHNXCESA-N
MW334.45 g/mol
LogP1.71
Rot. Bonds2

About cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 164635375) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID164635375
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Namecyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCc1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C16H22N4O2S/c1-10-14(23-18-17-10)16(22)20-8-11-5-6-13(20)9-19(7-11)15(21)12-3-2-4-12/h11-13H,2-9H2,1H3/t11-,13+/m1/s1
InChIKeyRARLIDWAHTXYCU-YPMHNXCESA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 164635375) is cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is Cc1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)C1CCC1)C2.
What is the InChIKey of cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is RARLIDWAHTXYCU-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-14(23-18-17-10)16(22)20-8-11-5-6-13(20)9-19(7-11)15(21)12-3-2-4-12/h11-13H,2-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 334.45 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1R,5S)-6-(4-methylthiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 164635375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).