(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

C15H19N5O2S2 — CID 133138394

IUPAC(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
SMILESCOc1nnc(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)s1
InChIInChI=1S/C15H19N5O2S2/c1-22-15-18-17-13(24-15)7-19-4-10-2-3-12(6-19)20(14(10)21)5-11-8-23-9-16-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyGIWVQDSJQFENMF-PWSUYJOCSA-N
MW365.48 g/mol
LogP1.63
Rot. Bonds5

About (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

(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 (PubChem CID 133138394) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133138394
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC Name(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
SMILESCOc1nnc(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)s1
InChIInChI=1S/C15H19N5O2S2/c1-22-15-18-17-13(24-15)7-19-4-10-2-3-12(6-19)20(14(10)21)5-11-8-23-9-16-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyGIWVQDSJQFENMF-PWSUYJOCSA-N
XLogP1.63
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781622
(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
(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-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625
(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
(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-(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nnc(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)s1.
What is the InChIKey of (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?
The InChIKey is GIWVQDSJQFENMF-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-22-15-18-17-13(24-15)7-19-4-10-2-3-12(6-19)20(14(10)21)5-11-8-23-9-16-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133138394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).