(4aR,8S,8aR)-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 133144260

IUPAC(4aR,8S,8aR)-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-/m1/s1
InChIKeyPWRUBLUFPVKNJE-IJEWVQPXSA-N
MW307.46 g/mol
LogP2.22
Rot. Bonds3

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

(4aR,8S,8aR)-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 133144260) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (4aR,8S,8aR)-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(4aR,8S,8aR)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID133144260
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(4aR,8S,8aR)-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-/m1/s1
InChIKeyPWRUBLUFPVKNJE-IJEWVQPXSA-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 (4aR,8S,8aR)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97364549
(2S,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97385057
(2R,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392664
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118745959
(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;bis(2,2,2-trifluoroacetic acid)
CID 155832355
(4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861898
1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 171672482
2-(Cyclohexylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
CID 50956237
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
(4aR,8R,8aR)-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
CID 134690032
(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(1,3-thiazol-2-ylmethyl)decahydroisoquinoline
CID 72855153
(2R)-2-(cyclohexylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
CID 95123430

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-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 (4aR,8S,8aR)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 133144260) is (4aR,8S,8aR)-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 (4aR,8S,8aR)-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 (4aR,8S,8aR)-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 (4aR,8S,8aR)-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-IJEWVQPXSA-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-/m1/s1.
What are the key properties of (4aR,8S,8aR)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aR,8S,8aR)-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 (4aR,8S,8aR)-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 133144260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).