1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

C16H23N3O2S — CID 125253710

IUPAC1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@H]2CCCO[C@H]21
InChIInChI=1S/C16H23N3O2S/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13/h5,8,12-13,16H,1-4,6-7,9-11H2/t12-,13-,16-/m1/s1
InChIKeyZMZZAXOPGJPRFY-XJKCOSOUSA-N
MW321.45 g/mol
LogP1.74
Rot. Bonds3

About 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (PubChem CID 125253710) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
PubChem CID125253710
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@H]2CCCO[C@H]21
InChIInChI=1S/C16H23N3O2S/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13/h5,8,12-13,16H,1-4,6-7,9-11H2/t12-,13-,16-/m1/s1
InChIKeyZMZZAXOPGJPRFY-XJKCOSOUSA-N
XLogP1.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (CID 125253710) is 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@H]2CCCO[C@H]21.
What is the InChIKey of 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The InChIKey is ZMZZAXOPGJPRFY-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13/h5,8,12-13,16H,1-4,6-7,9-11H2/t12-,13-,16-/m1/s1.
What are the key properties of 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one has a molecular weight of 321.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 125253710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).