[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone

C17H20N4O2S — CID 97369716

IUPAC[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4cnccn4)C[C@H]3O2)sc1C
InChIInChI=1S/C17H20N4O2S/c1-10-11(2)24-16(20-10)14-7-12-3-6-21(9-15(12)23-14)17(22)13-8-18-4-5-19-13/h4-5,8,12,14-15H,3,6-7,9H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyDWSCZGUZVRNXIO-AEGPPILISA-N
MW344.44 g/mol
LogP2.54
Rot. Bonds2

About [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone

[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone (PubChem CID 97369716) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone
PubChem CID97369716
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4cnccn4)C[C@H]3O2)sc1C
InChIInChI=1S/C17H20N4O2S/c1-10-11(2)24-16(20-10)14-7-12-3-6-21(9-15(12)23-14)17(22)13-8-18-4-5-19-13/h4-5,8,12,14-15H,3,6-7,9H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyDWSCZGUZVRNXIO-AEGPPILISA-N
XLogP2.54
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503
[(2R,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97369419
[(2R,3aR,7aR)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139611
[(2R,3aR,6aR)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 133141593
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 110741654
[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97369733
[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 125018357
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
CID 131689115
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone (CID 97369716) is [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone is Cc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4cnccn4)C[C@H]3O2)sc1C.
What is the InChIKey of [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone?
The InChIKey is DWSCZGUZVRNXIO-AEGPPILISA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-11(2)24-16(20-10)14-7-12-3-6-21(9-15(12)23-14)17(22)13-8-18-4-5-19-13/h4-5,8,12,14-15H,3,6-7,9H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone?
[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone has a molecular weight of 344.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97369716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).