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

C18H27N3O2S — CID 124810361

IUPAC[(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncsc1CN1CC[C@@H]2OCC[C@H](C(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C18H27N3O2S/c1-13-17(24-12-19-13)11-20-8-4-16-15(10-20)14(5-9-23-16)18(22)21-6-2-3-7-21/h12,14-16H,2-11H2,1H3/t14-,15-,16-/m0/s1
InChIKeyOCFSJVLZYRRHLM-JYJNAYRXSA-N
MW349.50 g/mol
LogP2.30
Rot. Bonds3

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

[(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124810361) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID124810361
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncsc1CN1CC[C@@H]2OCC[C@H](C(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C18H27N3O2S/c1-13-17(24-12-19-13)11-20-8-4-16-15(10-20)14(5-9-23-16)18(22)21-6-2-3-7-21/h12,14-16H,2-11H2,1H3/t14-,15-,16-/m0/s1
InChIKeyOCFSJVLZYRRHLM-JYJNAYRXSA-N
XLogP2.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (CID 124810361) is [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ncsc1CN1CC[C@@H]2OCC[C@H](C(=O)N3CCCC3)[C@@H]2C1.
What is the InChIKey of [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OCFSJVLZYRRHLM-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-17(24-12-19-13)11-20-8-4-16-15(10-20)14(5-9-23-16)18(22)21-6-2-3-7-21/h12,14-16H,2-11H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
[(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 349.50 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124810361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).