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

C17H25N3O2S — CID 133140430

IUPAC1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESCc1ncsc1CN1C[C@H]2CCCO[C@H]2[C@@H](N2CCCC2=O)C1
InChIInChI=1S/C17H25N3O2S/c1-12-15(23-11-18-12)10-19-8-13-4-3-7-22-17(13)14(9-19)20-6-2-5-16(20)21/h11,13-14,17H,2-10H2,1H3/t13-,14+,17-/m1/s1
InChIKeyMVQNEZQEXXCWMB-JKIFEVAISA-N
MW335.47 g/mol
LogP2.05
Rot. Bonds3

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

1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (PubChem CID 133140430) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
PubChem CID133140430
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESCc1ncsc1CN1C[C@H]2CCCO[C@H]2[C@@H](N2CCCC2=O)C1
InChIInChI=1S/C17H25N3O2S/c1-12-15(23-11-18-12)10-19-8-13-4-3-7-22-17(13)14(9-19)20-6-2-5-16(20)21/h11,13-14,17H,2-10H2,1H3/t13-,14+,17-/m1/s1
InChIKeyMVQNEZQEXXCWMB-JKIFEVAISA-N
XLogP2.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (CID 133140430) is 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is Cc1ncsc1CN1C[C@H]2CCCO[C@H]2[C@@H](N2CCCC2=O)C1.
What is the InChIKey of 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The InChIKey is MVQNEZQEXXCWMB-JKIFEVAISA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-15(23-11-18-12)10-19-8-13-4-3-7-22-17(13)14(9-19)20-6-2-5-16(20)21/h11,13-14,17H,2-10H2,1H3/t13-,14+,17-/m1/s1.
What are the key properties of 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one has a molecular weight of 335.47 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 133140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).