1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone

C21H26N4OS — CID 72918286

IUPAC1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
SMILESO=C(CC1=CSC2=NCCN12)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H26N4OS/c26-20(10-19-15-27-21-22-8-9-24(19)21)25-13-17-6-7-18(25)14-23(12-17)11-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2/t17-,18+/m0/s1
InChIKeyNMZLUSJIPCESIL-ZWKOTPCHSA-N
MW382.53 g/mol
LogP2.76
Rot. Bonds4

About 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone

1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone (PubChem CID 72918286) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
PubChem CID72918286
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
SMILESO=C(CC1=CSC2=NCCN12)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H26N4OS/c26-20(10-19-15-27-21-22-8-9-24(19)21)25-13-17-6-7-18(25)14-23(12-17)11-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2/t17-,18+/m0/s1
InChIKeyNMZLUSJIPCESIL-ZWKOTPCHSA-N
XLogP2.76
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone with MolForge

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Related Compounds

[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
[(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
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 90653457

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone?
The IUPAC name of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone (CID 72918286) is 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone?
The canonical SMILES for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone is O=C(CC1=CSC2=NCCN12)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone?
The InChIKey is NMZLUSJIPCESIL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-20(10-19-15-27-21-22-8-9-24(19)21)25-13-17-6-7-18(25)14-23(12-17)11-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2/t17-,18+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone?
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone has a molecular weight of 382.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone is sourced from PubChem (CID 72918286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).