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

C19H26N4S — CID 133132602

IUPAC2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)s1
InChIInChI=1S/C19H26N4S/c1-14(2)18-20-21-19(24-18)23-12-16-8-9-17(13-23)22(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyPFEREIQECJMZTF-IRXDYDNUSA-N
MW342.51 g/mol
LogP3.76
Rot. Bonds4

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

2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 133132602) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID133132602
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)s1
InChIInChI=1S/C19H26N4S/c1-14(2)18-20-21-19(24-18)23-12-16-8-9-17(13-23)22(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyPFEREIQECJMZTF-IRXDYDNUSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-propan-2-yl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3,4-thiadiazole
CID 72924935
6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
CID 70726513
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 133122695
(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70759403
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
CID 70785562
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 133123475
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 133138226
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 133132602) is 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)s1.
What is the InChIKey of 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is PFEREIQECJMZTF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N4S/c1-14(2)18-20-21-19(24-18)23-12-16-8-9-17(13-23)22(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 342.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133132602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).