(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C17H28N4O4S — CID 133119317

IUPAC(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H28N4O4S/c1-12-16(13(2)25-18-12)7-8-17(22)21-10-14-5-6-15(21)11-20(9-14)26(23,24)19(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAFBPUTATHHYPGC-CABCVRRESA-N
MW384.50 g/mol
LogP0.95
Rot. Bonds5

About (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133119317) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133119317
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H28N4O4S/c1-12-16(13(2)25-18-12)7-8-17(22)21-10-14-5-6-15(21)11-20(9-14)26(23,24)19(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAFBPUTATHHYPGC-CABCVRRESA-N
XLogP0.95
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide with MolForge

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Related Compounds

(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72898390
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 72881915
(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 122131163
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
(1R,5R)-6-(4-ethylthiadiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72919634
(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133138771
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 70754765
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
1-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 133137783
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741905
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 119632114

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133119317) is (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is Cc1noc(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is AFBPUTATHHYPGC-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-12-16(13(2)25-18-12)7-8-17(22)21-10-14-5-6-15(21)11-20(9-14)26(23,24)19(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133119317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).