2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C16H23N5O3S — CID 133128944

IUPAC2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC(=O)N(C)C)C2=O
InChIInChI=1S/C16H23N5O3S/c1-4-12-14(25-18-17-12)16(24)20-7-10-5-6-11(8-20)21(15(10)23)9-13(22)19(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyYUKBRWKPDOBTIV-MNOVXSKESA-N
MW365.46 g/mol
LogP0.25
Rot. Bonds4

About 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 133128944) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID133128944
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC(=O)N(C)C)C2=O
InChIInChI=1S/C16H23N5O3S/c1-4-12-14(25-18-17-12)16(24)20-7-10-5-6-11(8-20)21(15(10)23)9-13(22)19(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyYUKBRWKPDOBTIV-MNOVXSKESA-N
XLogP0.25
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,5S)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133133507
2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70733295
2-[(1S,5R)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 118787681
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
3-ethyl-1-(4-ethylthiadiazole-5-carbonyl)piperidin-4-one
CID 114508168
2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133120605
2-[(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72897633
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72868046
(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979576
2-[1-(4-ethylthiadiazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 65206136
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone
CID 133127536

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 133128944) is 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC(=O)N(C)C)C2=O.
What is the InChIKey of 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is YUKBRWKPDOBTIV-MNOVXSKESA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-4-12-14(25-18-17-12)16(24)20-7-10-5-6-11(8-20)21(15(10)23)9-13(22)19(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 365.46 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133128944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).