(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H23N3O2S — CID 97461632

IUPAC(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ncsc1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H23N3O2S/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14/h4-7,12,15-16,18H,2-3,8-11H2,1H3/t15-,16+,18+/m1/s1
InChIKeyJLXPRXSTWFZVNR-RYRKJORJSA-N
MW345.47 g/mol
LogP2.80
Rot. Bonds5

About (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461632) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461632
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ncsc1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H23N3O2S/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14/h4-7,12,15-16,18H,2-3,8-11H2,1H3/t15-,16+,18+/m1/s1
InChIKeyJLXPRXSTWFZVNR-RYRKJORJSA-N
XLogP2.80
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461632) is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1ncsc1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is JLXPRXSTWFZVNR-RYRKJORJSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14/h4-7,12,15-16,18H,2-3,8-11H2,1H3/t15-,16+,18+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 345.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).