(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine

C14H18N2S — CID 3051200

IUPAC(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
SMILESC/N=C1\S[C@H](c2ccccc2)[C@@H]2CCCCN12
InChIInChI=1S/C14H18N2S/c1-15-14-16-10-6-5-9-12(16)13(17-14)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/b15-14-/t12-,13+/m0/s1
InChIKeyKLHLLGKKUCDJBE-JAZJYCRLSA-N
MW246.38 g/mol
LogP3.31
Rot. Bonds1

About (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine

(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine (PubChem CID 3051200) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine.

Molecular Properties

Compound Name(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
PubChem CID3051200
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
SMILESC/N=C1\S[C@H](c2ccccc2)[C@@H]2CCCCN12
InChIInChI=1S/C14H18N2S/c1-15-14-16-10-6-5-9-12(16)13(17-14)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/b15-14-/t12-,13+/m0/s1
InChIKeyKLHLLGKKUCDJBE-JAZJYCRLSA-N
XLogP3.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,1-diphenyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
CID 21153555
N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
CID 21153560
2-cyclohexyl-1-phenylpiperidine
CID 11736671
1-methyl-2-phenylazepane
CID 23447707
(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
3,4-dimethyl-N,5-diphenyl-1,3-thiazolidin-2-imine
CID 4139876
(2S)-2-phenyl-1-propan-2-ylpiperidine
CID 140931618
(2S)-1-phenylpiperidine-2-carbaldehyde
CID 86336366
N,N-dimethyl-2-phenylpiperidin-1-amine
CID 150714431
1-methyl-2-phenylazetidine
CID 576373
1'-methyl-1-phenylspiro[1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3,4'-piperidine]
CID 23467197
1-(2-methyl-1H-imidazol-5-yl)-2-phenylpiperidine
CID 67815603

Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The IUPAC name of (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine (CID 3051200) is (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine.
What is the SMILES notation for (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The canonical SMILES for (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine is C/N=C1\S[C@H](c2ccccc2)[C@@H]2CCCCN12.
What is the InChIKey of (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The InChIKey is KLHLLGKKUCDJBE-JAZJYCRLSA-N. The full InChI is InChI=1S/C14H18N2S/c1-15-14-16-10-6-5-9-12(16)13(17-14)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/b15-14-/t12-,13+/m0/s1.
What are the key properties of (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine has a molecular weight of 246.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine is sourced from PubChem (CID 3051200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).