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

C20H26N4OS — CID 90653457

IUPAC[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26N4OS/c1-14(2)18-19(26-22-21-18)20(25)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHRKNTQADGAAZAJ-SJORKVTESA-N
MW370.52 g/mol
LogP3.40
Rot. Bonds4

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

[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (PubChem CID 90653457) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
PubChem CID90653457
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26N4OS/c1-14(2)18-19(26-22-21-18)20(25)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHRKNTQADGAAZAJ-SJORKVTESA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72872581
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (CID 90653457) is [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is CC(C)c1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The InChIKey is HRKNTQADGAAZAJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14(2)18-19(26-22-21-18)20(25)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone has a molecular weight of 370.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is sourced from PubChem (CID 90653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).