1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone

C15H22N2O3S — CID 97461245

IUPAC1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C15H22N2O3S/c1-10-16-12(9-21-10)7-19-8-13-3-4-14-15(20-13)5-6-17(14)11(2)18/h9,13-15H,3-8H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyWVSXUJFXZKKPQS-ILXRZTDVSA-N
MW310.42 g/mol
LogP2.14
Rot. Bonds4

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

1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (PubChem CID 97461245) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
PubChem CID97461245
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C15H22N2O3S/c1-10-16-12(9-21-10)7-19-8-13-3-4-14-15(20-13)5-6-17(14)11(2)18/h9,13-15H,3-8H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyWVSXUJFXZKKPQS-ILXRZTDVSA-N
XLogP2.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (CID 97461245) is 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is CC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21.
What is the InChIKey of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The InChIKey is WVSXUJFXZKKPQS-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-16-12(9-21-10)7-19-8-13-3-4-14-15(20-13)5-6-17(14)11(2)18/h9,13-15H,3-8H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone has a molecular weight of 310.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is sourced from PubChem (CID 97461245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).