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

C16H25N3OS — CID 97364500

IUPAC(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C16H25N3OS/c1-2-7-19(6-1)14-11-18(12-15-17-5-9-21-15)10-13-4-3-8-20-16(13)14/h5,9,13-14,16H,1-4,6-8,10-12H2/t13-,14+,16-/m0/s1
InChIKeyPWRUBLUFPVKNJE-LZWOXQAQSA-N
MW307.46 g/mol
LogP2.22
Rot. Bonds3

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

(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 97364500) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID97364500
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C16H25N3OS/c1-2-7-19(6-1)14-11-18(12-15-17-5-9-21-15)10-13-4-3-8-20-16(13)14/h5,9,13-14,16H,1-4,6-8,10-12H2/t13-,14+,16-/m0/s1
InChIKeyPWRUBLUFPVKNJE-LZWOXQAQSA-N
XLogP2.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
(3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460311
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97364499
(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171696642
(4aS,8R,8aS)-8-morpholin-4-yl-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845227
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842168
4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]morpholine
CID 45236744
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
1-[(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97364513
2-[[(2S,6S)-2,6-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 99832802
(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380619
(4aR,7S,7aS)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809573

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 97364500) is (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is c1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)n1.
What is the InChIKey of (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is PWRUBLUFPVKNJE-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-7-19(6-1)14-11-18(12-15-17-5-9-21-15)10-13-4-3-8-20-16(13)14/h5,9,13-14,16H,1-4,6-8,10-12H2/t13-,14+,16-/m0/s1.
What are the key properties of (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 307.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 97364500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).