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

C19H21N3O3S — CID 72940386

IUPAC(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cc1O
InChIInChI=1S/C19H21N3O3S/c1-12-2-3-13(6-17(12)23)18(24)21-7-14-4-5-16(9-21)22(19(14)25)8-15-10-26-11-20-15/h2-3,6,10-11,14,16,23H,4-5,7-9H2,1H3/t14-,16+/m0/s1
InChIKeyCJVNJXXZYQEXMC-GOEBONIOSA-N
MW371.46 g/mol
LogP2.42
Rot. Bonds3

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

(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72940386) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72940386
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cc1O
InChIInChI=1S/C19H21N3O3S/c1-12-2-3-13(6-17(12)23)18(24)21-7-14-4-5-16(9-21)22(19(14)25)8-15-10-26-11-20-15/h2-3,6,10-11,14,16,23H,4-5,7-9H2,1H3/t14-,16+/m0/s1
InChIKeyCJVNJXXZYQEXMC-GOEBONIOSA-N
XLogP2.42
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604591
(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)-3-(6-cyclobutyl-4-methyl-2-oxopyran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 170507459
(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)-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
(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-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775080
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-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781622
(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841
(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-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72940386) is (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-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-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cc1O.
What is the InChIKey of (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is CJVNJXXZYQEXMC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-2-3-13(6-17(12)23)18(24)21-7-14-4-5-16(9-21)22(19(14)25)8-15-10-26-11-20-15/h2-3,6,10-11,14,16,23H,4-5,7-9H2,1H3/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 371.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72940386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).