[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

C17H25N3O3S — CID 97387772

IUPAC[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2CC[C@H]3O[C@H](C(=O)N4CCCCO4)CC[C@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m1/s1
InChIKeyMXZJYWIJXNPRTR-OAGGEKHMSA-N
MW351.47 g/mol
LogP2.13
Rot. Bonds3

About [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (PubChem CID 97387772) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
PubChem CID97387772
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2CC[C@H]3O[C@H](C(=O)N4CCCCO4)CC[C@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m1/s1
InChIKeyMXZJYWIJXNPRTR-OAGGEKHMSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460879
(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460880
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 118739583
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 127024024
[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828067
(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155840402
(3aR,5R,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155847384
[(3aR,6S,7aR)-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 97365106
(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422955
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460876
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[(3R)-oxolan-3-yl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460877
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[(3S)-oxolan-3-yl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460878

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (CID 97387772) is [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is Cc1nc(CN2CC[C@H]3O[C@H](C(=O)N4CCCCO4)CC[C@H]32)cs1.
What is the InChIKey of [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The InChIKey is MXZJYWIJXNPRTR-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97387772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).