5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole

C18H23FN4S — CID 72877021

IUPAC5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
SMILESCc1nnsc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H23FN4S/c1-13-18(24-21-20-13)12-23-10-15-4-7-17(23)11-22(9-15)8-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-12H2,1H3/t15-,17+/m0/s1
InChIKeyLPANITKZPWTJST-DOTOQJQBSA-N
MW346.48 g/mol
LogP3.08
Rot. Bonds4

About 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole

5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole (PubChem CID 72877021) has the molecular formula C18H23FN4S and a molecular weight of 346.48 g/mol. Its IUPAC name is 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
PubChem CID72877021
Molecular FormulaC18H23FN4S
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
SMILESCc1nnsc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H23FN4S/c1-13-18(24-21-20-13)12-23-10-15-4-7-17(23)11-22(9-15)8-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-12H2,1H3/t15-,17+/m0/s1
InChIKeyLPANITKZPWTJST-DOTOQJQBSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole?
The IUPAC name of 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole (CID 72877021) is 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole.
What is the SMILES notation for 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole?
The canonical SMILES for 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole is Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole?
The InChIKey is LPANITKZPWTJST-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H23FN4S/c1-13-18(24-21-20-13)12-23-10-15-4-7-17(23)11-22(9-15)8-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-12H2,1H3/t15-,17+/m0/s1.
What are the key properties of 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole?
5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole has a molecular weight of 346.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole is sourced from PubChem (CID 72877021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).