(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23N3O3S — CID 70781622

IUPAC(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
InChIInChI=1S/C16H23N3O3S/c1-2-22-6-5-15(20)18-7-12-3-4-14(9-18)19(16(12)21)8-13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeySHIZJQNLQPXJAJ-GXTWGEPZSA-N
MW337.45 g/mol
LogP1.52
Rot. Bonds6

About (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70781622) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70781622
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
InChIInChI=1S/C16H23N3O3S/c1-2-22-6-5-15(20)18-7-12-3-4-14(9-18)19(16(12)21)8-13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeySHIZJQNLQPXJAJ-GXTWGEPZSA-N
XLogP1.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 164638289
(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72940386
(1S,5R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72934464
(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72853382
(1R,5S)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138394
(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70753551
(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841
3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604591
(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775080
(1S,5R)-3-(6-hydroxyhexyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70733377
(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713760

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70781622) is (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O.
What is the InChIKey of (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SHIZJQNLQPXJAJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-2-22-6-5-15(20)18-7-12-3-4-14(9-18)19(16(12)21)8-13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 337.45 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70781622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).