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

C17H25N3O3S — CID 74232082

IUPAC(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1scnc1C)C2
InChIInChI=1S/C17H25N3O3S/c1-12-15(24-11-18-12)5-6-16(21)19-9-13-3-4-14(10-19)20(17(13)22)7-8-23-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyUZZLRDZQTCPPMC-UONOGXRCSA-N
MW351.47 g/mol
LogP1.48
Rot. Bonds6

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

(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74232082) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74232082
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1scnc1C)C2
InChIInChI=1S/C17H25N3O3S/c1-12-15(24-11-18-12)5-6-16(21)19-9-13-3-4-14(10-19)20(17(13)22)7-8-23-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyUZZLRDZQTCPPMC-UONOGXRCSA-N
XLogP1.48
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1R,5S)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
(1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methylphenyl)sulfanylacetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746922
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111774
(1R,5S)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111053
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
2-(2-methoxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72884877
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70743601
(1R,5S)-6-(2-methoxyethyl)-3-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118139

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74232082) is (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1scnc1C)C2.
What is the InChIKey of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UZZLRDZQTCPPMC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-15(24-11-18-12)5-6-16(21)19-9-13-3-4-14(10-19)20(17(13)22)7-8-23-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 351.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74232082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).