[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone

C16H21F2N3O2S — CID 131686994

IUPAC[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)C4CC(F)(F)C4)C[C@H]32)cs1
InChIInChI=1S/C16H21F2N3O2S/c1-10-19-12(9-24-10)6-20-2-3-23-14-8-21(7-13(14)20)15(22)11-4-16(17,18)5-11/h9,11,13-14H,2-8H2,1H3/t13-,14+/m1/s1
InChIKeySLDNQQXIJXDYMS-KGLIPLIRSA-N
MW357.43 g/mol
LogP1.91
Rot. Bonds3

About [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone

[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 131686994) has the molecular formula C16H21F2N3O2S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID131686994
Molecular FormulaC16H21F2N3O2S
Molecular Weight357.43 g/mol
Exact Mass357.13
IUPAC Name[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)C4CC(F)(F)C4)C[C@H]32)cs1
InChIInChI=1S/C16H21F2N3O2S/c1-10-19-12(9-24-10)6-20-2-3-23-14-8-21(7-13(14)20)15(22)11-4-16(17,18)5-11/h9,11,13-14H,2-8H2,1H3/t13-,14+/m1/s1
InChIKeySLDNQQXIJXDYMS-KGLIPLIRSA-N
XLogP1.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone (CID 131686994) is [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone is Cc1nc(CN2CCO[C@H]3CN(C(=O)C4CC(F)(F)C4)C[C@H]32)cs1.
What is the InChIKey of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is SLDNQQXIJXDYMS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21F2N3O2S/c1-10-19-12(9-24-10)6-20-2-3-23-14-8-21(7-13(14)20)15(22)11-4-16(17,18)5-11/h9,11,13-14H,2-8H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone?
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 357.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 131686994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).