(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H19N7OS — CID 72906095

IUPAC(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3nc4ncccn4n3)C2)N1Cc1cscn1
InChIInChI=1S/C17H19N7OS/c25-16-12-2-3-14(23(16)7-13-10-26-11-19-13)8-22(6-12)9-15-20-17-18-4-1-5-24(17)21-15/h1,4-5,10-12,14H,2-3,6-9H2/t12-,14+/m0/s1
InChIKeyGHJXGQXVGNURHL-GXTWGEPZSA-N
MW369.45 g/mol
LogP1.20
Rot. Bonds4

About (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72906095) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72906095
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3nc4ncccn4n3)C2)N1Cc1cscn1
InChIInChI=1S/C17H19N7OS/c25-16-12-2-3-14(23(16)7-13-10-26-11-19-13)8-22(6-12)9-15-20-17-18-4-1-5-24(17)21-15/h1,4-5,10-12,14H,2-3,6-9H2/t12-,14+/m0/s1
InChIKeyGHJXGQXVGNURHL-GXTWGEPZSA-N
XLogP1.20
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72842974
(1S,5R)-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70758572
(1S,5R)-3-(6-hydroxyhexyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70733377
(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127266
(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114644
(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-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713760
(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72860393
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-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625
benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 164638289

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72906095) is (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3nc4ncccn4n3)C2)N1Cc1cscn1.
What is the InChIKey of (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is GHJXGQXVGNURHL-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H19N7OS/c25-16-12-2-3-14(23(16)7-13-10-26-11-19-13)8-22(6-12)9-15-20-17-18-4-1-5-24(17)21-15/h1,4-5,10-12,14H,2-3,6-9H2/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 369.45 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72906095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).