2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

C14H21N3O3S — CID 97459542

IUPAC2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C14H21N3O3S/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12/h3-4,10-12H,5-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyAPMBVRZNJJGDGT-TUAOUCFPSA-N
MW311.41 g/mol
LogP0.45
Rot. Bonds5

About 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97459542) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97459542
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C14H21N3O3S/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12/h3-4,10-12H,5-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyAPMBVRZNJJGDGT-TUAOUCFPSA-N
XLogP0.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97459542) is 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.
What is the InChIKey of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is APMBVRZNJJGDGT-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12/h3-4,10-12H,5-9H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 311.41 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97459542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).