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

C17H22N4O2S — CID 97364838

IUPAC(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ccc(N2C[C@H](OCc3csc(C)n3)[C@H]3OCCC[C@H]32)nn1
InChIInChI=1S/C17H22N4O2S/c1-11-5-6-16(20-19-11)21-8-15(17-14(21)4-3-7-22-17)23-9-13-10-24-12(2)18-13/h5-6,10,14-15,17H,3-4,7-9H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyOINGLAFBRDUFHE-VYDXJSESSA-N
MW346.46 g/mol
LogP2.50
Rot. Bonds4

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

(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97364838) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97364838
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ccc(N2C[C@H](OCc3csc(C)n3)[C@H]3OCCC[C@H]32)nn1
InChIInChI=1S/C17H22N4O2S/c1-11-5-6-16(20-19-11)21-8-15(17-14(21)4-3-7-22-17)23-9-13-10-24-12(2)18-13/h5-6,10,14-15,17H,3-4,7-9H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyOINGLAFBRDUFHE-VYDXJSESSA-N
XLogP2.50
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97364838) is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1ccc(N2C[C@H](OCc3csc(C)n3)[C@H]3OCCC[C@H]32)nn1.
What is the InChIKey of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is OINGLAFBRDUFHE-VYDXJSESSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-5-6-16(20-19-11)21-8-15(17-14(21)4-3-7-22-17)23-9-13-10-24-12(2)18-13/h5-6,10,14-15,17H,3-4,7-9H2,1-2H3/t14-,15+,17+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 346.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97364838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).