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

C18H23N3O2S — CID 97461612

IUPAC(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(CO[C@H]2CN(Cc3ccccn3)[C@@H]3CCCO[C@H]23)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)11-23-17-10-21(9-14-5-2-3-7-19-14)16-6-4-8-22-18(16)17/h2-3,5,7,12,16-18H,4,6,8-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyYKTQJBZKBCPFRK-SQNIBIBYSA-N
MW345.47 g/mol
LogP2.80
Rot. Bonds5

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

(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461612) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461612
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(CO[C@H]2CN(Cc3ccccn3)[C@@H]3CCCO[C@H]23)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)11-23-17-10-21(9-14-5-2-3-7-19-14)16-6-4-8-22-18(16)17/h2-3,5,7,12,16-18H,4,6,8-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyYKTQJBZKBCPFRK-SQNIBIBYSA-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)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-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 (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461612) is (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1nc(CO[C@H]2CN(Cc3ccccn3)[C@@H]3CCCO[C@H]23)cs1.
What is the InChIKey of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is YKTQJBZKBCPFRK-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)11-23-17-10-21(9-14-5-2-3-7-19-14)16-6-4-8-22-18(16)17/h2-3,5,7,12,16-18H,4,6,8-11H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-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 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).