(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H23N3O2S — CID 97461236

IUPAC(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1
InChIInChI=1S/C18H23N3O2S/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2/t15-,16+,17+/m1/s1
InChIKeyMPIFQXZRYWVJDO-IKGGRYGDSA-N
MW345.47 g/mol
LogP2.88
Rot. Bonds6

About (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461236) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461236
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1
InChIInChI=1S/C18H23N3O2S/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2/t15-,16+,17+/m1/s1
InChIKeyMPIFQXZRYWVJDO-IKGGRYGDSA-N
XLogP2.88
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461236) is (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1.
What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is MPIFQXZRYWVJDO-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2/t15-,16+,17+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 345.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).