[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone

C17H19N3O3S — CID 97459611

IUPAC[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nc(CO[C@H]2CN(C(=O)c3cccnc3)[C@@H]3COC[C@H]23)cs1
InChIInChI=1S/C17H19N3O3S/c1-11-19-13(10-24-11)7-23-16-6-20(15-9-22-8-14(15)16)17(21)12-3-2-4-18-5-12/h2-5,10,14-16H,6-9H2,1H3/t14-,15+,16-/m0/s1
InChIKeyYKJSNNZDBSGSPG-XHSDSOJGSA-N
MW345.42 g/mol
LogP1.90
Rot. Bonds4

About [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone

[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone (PubChem CID 97459611) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone
PubChem CID97459611
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nc(CO[C@H]2CN(C(=O)c3cccnc3)[C@@H]3COC[C@H]23)cs1
InChIInChI=1S/C17H19N3O3S/c1-11-19-13(10-24-11)7-23-16-6-20(15-9-22-8-14(15)16)17(21)12-3-2-4-18-5-12/h2-5,10,14-16H,6-9H2,1H3/t14-,15+,16-/m0/s1
InChIKeyYKJSNNZDBSGSPG-XHSDSOJGSA-N
XLogP1.90
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone (CID 97459611) is [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone is Cc1nc(CO[C@H]2CN(C(=O)c3cccnc3)[C@@H]3COC[C@H]23)cs1.
What is the InChIKey of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is YKJSNNZDBSGSPG-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-19-13(10-24-11)7-23-16-6-20(15-9-22-8-14(15)16)17(21)12-3-2-4-18-5-12/h2-5,10,14-16H,6-9H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 345.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97459611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).