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

C13H20N2O2S — CID 98811358

IUPAC(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H20N2O2S/c1-9-12(18-8-14-9)7-15-6-11(16-2)13-10(15)4-3-5-17-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyBSNWPJOPLDFQDX-WZRBSPASSA-N
MW268.38 g/mol
LogP1.83
Rot. Bonds3

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

(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98811358) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98811358
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H20N2O2S/c1-9-12(18-8-14-9)7-15-6-11(16-2)13-10(15)4-3-5-17-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyBSNWPJOPLDFQDX-WZRBSPASSA-N
XLogP1.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98811358) is (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is BSNWPJOPLDFQDX-WZRBSPASSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-12(18-8-14-9)7-15-6-11(16-2)13-10(15)4-3-5-17-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 268.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98811358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).