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

C16H17N3O3S — CID 97386623

IUPAC[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C16H17N3O3S/c20-16(13-9-23-10-18-13)19-5-15(12-7-21-8-14(12)19)22-6-11-2-1-3-17-4-11/h1-4,9-10,12,14-15H,5-8H2/t12-,14+,15-/m0/s1
InChIKeyZTNUTIMTUFRCFL-CFVMTHIKSA-N
MW331.40 g/mol
LogP1.59
Rot. Bonds4

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

[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97386623) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97386623
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C16H17N3O3S/c20-16(13-9-23-10-18-13)19-5-15(12-7-21-8-14(12)19)22-6-11-2-1-3-17-4-11/h1-4,9-10,12,14-15H,5-8H2/t12-,14+,15-/m0/s1
InChIKeyZTNUTIMTUFRCFL-CFVMTHIKSA-N
XLogP1.59
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378626
(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378627
(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378633
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97421125
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97421559
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97458407
[(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]-(1-methylpyrrol-2-yl)methanone
CID 97459610
[(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
[(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]-(1H-pyrrol-2-yl)methanone
CID 97459614
[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97463748
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone
CID 127021141
US9617282, Example 106
CID 118636257

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 97386623) is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.
What is the InChIKey of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is ZTNUTIMTUFRCFL-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(13-9-23-10-18-13)19-5-15(12-7-21-8-14(12)19)22-6-11-2-1-3-17-4-11/h1-4,9-10,12,14-15H,5-8H2/t12-,14+,15-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone?
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 331.40 g/mol, XLogP of 1.59, 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-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97386623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).