(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C13H15NOS — CID 101103491

IUPAC(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESO=C1C[C@H](c2ccccc2)C[C@@H]2SCCN12
InChIInChI=1S/C13H15NOS/c15-12-8-11(10-4-2-1-3-5-10)9-13-14(12)6-7-16-13/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyVZXYFTFYFQCQFF-AAEUAGOBSA-N
MW233.34 g/mol
LogP2.47
Rot. Bonds1

About (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 101103491) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID101103491
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESO=C1C[C@H](c2ccccc2)C[C@@H]2SCCN12
InChIInChI=1S/C13H15NOS/c15-12-8-11(10-4-2-1-3-5-10)9-13-14(12)6-7-16-13/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyVZXYFTFYFQCQFF-AAEUAGOBSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-phenyl-3,4,7,8,9,9a-hexahydro-2H-pyrido[2,1-b][1,3]thiazin-6-one
CID 15533142
(4S)-1-methyl-4-phenylpyrrolidin-2-one
CID 67575934
1,4-diphenylpiperidine-2,6-dione
CID 2812798
4-(2-oxo-4-phenylpyrrolidin-1-yl)piperidine-2,6-dione
CID 155661416
1-tert-butyl-4-phenylpiperidine-2,6-dione
CID 59551400
(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70629602
trans-(3S,5S)-3-hydroxy-5-phenylcyclohexan-1-one
CID 13216005
(4R)-1-(4-methoxyphenyl)-4-phenylpiperidin-2-one
CID 122401830
4,6-diphenyloxan-2-one
CID 78061466
7-phenyl-2,3,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3067452
4-phenyl-1-propylpyrrolidin-2-one
CID 13362249
1-(1-aminoethyl)-4-phenylpyrrolidin-2-one
CID 143666177

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 101103491) is (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one is O=C1C[C@H](c2ccccc2)C[C@@H]2SCCN12.
What is the InChIKey of (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is VZXYFTFYFQCQFF-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15NOS/c15-12-8-11(10-4-2-1-3-5-10)9-13-14(12)6-7-16-13/h1-5,11,13H,6-9H2/t11-,13-/m0/s1.
What are the key properties of (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 233.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 101103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).