[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

C18H21N5O2S — CID 72892379

IUPAC[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESCNc1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cs1
InChIInChI=1S/C18H21N5O2S/c1-19-18-21-15(11-26-18)17(25)23-9-12-5-6-13(23)10-22(8-12)16(24)14-4-2-3-7-20-14/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyATPKTDWAVYROJF-QWHCGFSZSA-N
MW371.47 g/mol
LogP1.96
Rot. Bonds3

About [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (PubChem CID 72892379) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
PubChem CID72892379
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESCNc1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cs1
InChIInChI=1S/C18H21N5O2S/c1-19-18-21-15(11-26-18)17(25)23-9-12-5-6-13(23)10-22(8-12)16(24)14-4-2-3-7-20-14/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyATPKTDWAVYROJF-QWHCGFSZSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
[(1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72852290
1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 72863080
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133138754
1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
CID 72919898
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355
[(1S,5R)-6-(5-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72893068
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119100
N-benzyl-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72891370
[(1S,5R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72918185

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (CID 72892379) is [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone is CNc1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cs1.
What is the InChIKey of [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The InChIKey is ATPKTDWAVYROJF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-19-18-21-15(11-26-18)17(25)23-9-12-5-6-13(23)10-22(8-12)16(24)14-4-2-3-7-20-14/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone has a molecular weight of 371.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72892379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).