1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one

C20H20N4O2S — CID 160735677

IUPAC1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
SMILESCc1ncc(-c2ccc3nnc(CC(=O)CN4C[C@H]5C[C@@H]4CO5)cc3c2)s1
InChIInChI=1S/C20H20N4O2S/c1-12-21-8-20(27-12)13-2-3-19-14(4-13)5-15(22-23-19)6-17(25)9-24-10-18-7-16(24)11-26-18/h2-5,8,16,18H,6-7,9-11H2,1H3/t16-,18-/m1/s1
InChIKeyRUXLWQCBSJXVCJ-SJLPKXTDSA-N
MW380.47 g/mol
LogP2.65
Rot. Bonds5

About 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one

1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one (PubChem CID 160735677) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
PubChem CID160735677
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
SMILESCc1ncc(-c2ccc3nnc(CC(=O)CN4C[C@H]5C[C@@H]4CO5)cc3c2)s1
InChIInChI=1S/C20H20N4O2S/c1-12-21-8-20(27-12)13-2-3-19-14(4-13)5-15(22-23-19)6-17(25)9-24-10-18-7-16(24)11-26-18/h2-5,8,16,18H,6-7,9-11H2,1H3/t16-,18-/m1/s1
InChIKeyRUXLWQCBSJXVCJ-SJLPKXTDSA-N
XLogP2.65
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one with MolForge

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Related Compounds

1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
CID 158094840
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
CID 161045935
1-(4-methoxypiperidin-1-yl)-3-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]propan-2-one
CID 148679772
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
CID 158712365
2-[3-(2-methyl-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
CID 158378498
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-morpholin-4-ylpropan-2-one
CID 148508594
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-pyrrolidin-1-ylpropan-2-one
CID 147925750
1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one
CID 158767293
2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone
CID 149112058
1-(4-methyl-1,4-diazepan-1-yl)-3-(6-pyridin-3-ylcinnolin-3-yl)propan-2-one
CID 147268962
1-[(1R,5S)-3-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]ethanone
CID 159695966
1-(4-methylpiperazin-1-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]propan-2-one
CID 157466556

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The IUPAC name of 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one (CID 160735677) is 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one.
What is the SMILES notation for 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The canonical SMILES for 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one is Cc1ncc(-c2ccc3nnc(CC(=O)CN4C[C@H]5C[C@@H]4CO5)cc3c2)s1.
What is the InChIKey of 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The InChIKey is RUXLWQCBSJXVCJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12-21-8-20(27-12)13-2-3-19-14(4-13)5-15(22-23-19)6-17(25)9-24-10-18-7-16(24)11-26-18/h2-5,8,16,18H,6-7,9-11H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one has a molecular weight of 380.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methyl-1,3-thiazol-5-yl)cinnolin-3-yl]-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one is sourced from PubChem (CID 160735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).