[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

C17H25N3O3S — CID 124802433

IUPAC[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCCCO3)C[C@@H]3OCC[C@@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20/h11,13,15-16H,2-10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyMFDGYFDEGOJUKU-KBMXLJTQSA-N
MW351.47 g/mol
LogP1.98
Rot. Bonds3

About [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 124802433) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
PubChem CID124802433
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCCCO3)C[C@@H]3OCC[C@@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20/h11,13,15-16H,2-10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyMFDGYFDEGOJUKU-KBMXLJTQSA-N
XLogP1.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (CID 124802433) is [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is Cc1nc(CN2C[C@H](C(=O)N3CCCCO3)C[C@@H]3OCC[C@@H]32)cs1.
What is the InChIKey of [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is MFDGYFDEGOJUKU-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20/h11,13,15-16H,2-10H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
[(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124802433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).