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

C12H18N2O2S — CID 97380111

IUPAC(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H18N2O2S/c1-15-10-7-14(8-11-13-4-6-17-11)9-3-2-5-16-12(9)10/h4,6,9-10,12H,2-3,5,7-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeyZIYATGPYEDILJB-SCVCMEIPSA-N
MW254.35 g/mol
LogP1.52
Rot. Bonds3

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

(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97380111) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97380111
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H18N2O2S/c1-15-10-7-14(8-11-13-4-6-17-11)9-3-2-5-16-12(9)10/h4,6,9-10,12H,2-3,5,7-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeyZIYATGPYEDILJB-SCVCMEIPSA-N
XLogP1.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,7aR)-3-methoxy-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 (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97380111) is (3S,3aS,7aR)-3-methoxy-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 (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZIYATGPYEDILJB-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-15-10-7-14(8-11-13-4-6-17-11)9-3-2-5-16-12(9)10/h4,6,9-10,12H,2-3,5,7-8H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 254.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97380111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).