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

C16H23N3O3S — CID 98895602

IUPAC[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone
SMILESCc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1
InChIInChI=1S/C16H23N3O3S/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19/h10,12-13,15H,2-9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyLENWSYCYXURHBR-GZBFAFLISA-N
MW337.45 g/mol
LogP1.59
Rot. Bonds3

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

[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 98895602) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone
PubChem CID98895602
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone
SMILESCc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1
InChIInChI=1S/C16H23N3O3S/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19/h10,12-13,15H,2-9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyLENWSYCYXURHBR-GZBFAFLISA-N
XLogP1.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378404
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155856315
[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155864194
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124810465
[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-morpholin-4-ylmethanone
CID 97474460
2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97477983
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97482859
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 97484011
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 97487586
[(3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97949906
(3aR,6S,6aR)-N-(2-methoxyethyl)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895386
(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98897404

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone (CID 98895602) is [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone is Cc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1.
What is the InChIKey of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is LENWSYCYXURHBR-GZBFAFLISA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19/h10,12-13,15H,2-9H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone?
[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 337.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 98895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).