(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C15H23N3O2S — CID 97363687

IUPAC(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(c1nnc(C)s1)C2
InChIInChI=1S/C15H23N3O2S/c1-3-8-19-11-15-6-4-9-20-13(15)5-7-18(10-15)14-17-16-12(2)21-14/h3,13H,1,4-11H2,2H3/t13-,15+/m0/s1
InChIKeySTYABDPSXYAJPU-DZGCQCFKSA-N
MW309.44 g/mol
LogP2.42
Rot. Bonds5

About (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97363687) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97363687
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(c1nnc(C)s1)C2
InChIInChI=1S/C15H23N3O2S/c1-3-8-19-11-15-6-4-9-20-13(15)5-7-18(10-15)14-17-16-12(2)21-14/h3,13H,1,4-11H2,2H3/t13-,15+/m0/s1
InChIKeySTYABDPSXYAJPU-DZGCQCFKSA-N
XLogP2.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810614
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363711
4a-(methoxymethyl)-6-(1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657185
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379626
6-[(5-methylfuran-2-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131656816
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379675
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379642
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379640
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363705
(4aS,8aS)-4a-(methoxymethyl)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810525
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97363728
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379658

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97363687) is (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C=CCOC[C@]12CCCO[C@H]1CCN(c1nnc(C)s1)C2.
What is the InChIKey of (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is STYABDPSXYAJPU-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-8-19-11-15-6-4-9-20-13(15)5-7-18(10-15)14-17-16-12(2)21-14/h3,13H,1,4-11H2,2H3/t13-,15+/m0/s1.
What are the key properties of (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 309.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97363687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).