(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H20N4O2S — CID 133111999

IUPAC(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(c1nccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-10-14(11(2)22-18-10)9-20-13-4-3-12(15(20)21)7-19(8-13)16-17-5-6-23-16/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyROVJKYYDLVNTDP-OLZOCXBDSA-N
MW332.43 g/mol
LogP2.38
Rot. Bonds3

About (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133111999) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133111999
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(c1nccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-10-14(11(2)22-18-10)9-20-13-4-3-12(15(20)21)7-19(8-13)16-17-5-6-23-16/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyROVJKYYDLVNTDP-OLZOCXBDSA-N
XLogP2.38
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120732
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78082370
(1R,5S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111476
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604861
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714600
6-[(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
CID 70721833
(1S,5R)-N-cyclopentyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70718151
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712568
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72927332
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604268
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112584
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133111999) is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(c1nccs1)C2.
What is the InChIKey of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ROVJKYYDLVNTDP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-14(11(2)22-18-10)9-20-13-4-3-12(15(20)21)7-19(8-13)16-17-5-6-23-16/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 332.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133111999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).