(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C16H19N3O2S — CID 97378633

IUPAC(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1ccc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C16H19N3O2S/c1-2-4-17-12(3-1)9-21-15-7-19(8-16-18-5-6-22-16)14-11-20-10-13(14)15/h1-6,13-15H,7-11H2/t13-,14+,15+/m0/s1
InChIKeyBZDVUBSFDSHSLL-RRFJBIMHSA-N
MW317.41 g/mol
LogP1.95
Rot. Bonds5

About (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97378633) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97378633
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1ccc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C16H19N3O2S/c1-2-4-17-12(3-1)9-21-15-7-19(8-16-18-5-6-22-16)14-11-20-10-13(14)15/h1-6,13-15H,7-11H2/t13-,14+,15+/m0/s1
InChIKeyBZDVUBSFDSHSLL-RRFJBIMHSA-N
XLogP1.95
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (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) is (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is c1ccc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)nc1.
What is the InChIKey of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is BZDVUBSFDSHSLL-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-4-17-12(3-1)9-21-15-7-19(8-16-18-5-6-22-16)14-11-20-10-13(14)15/h1-6,13-15H,7-11H2/t13-,14+,15+/m0/s1.
What are the key properties of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 317.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97378633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).